2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide
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Identification
- Generic Name
- 2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide
- DrugBank Accession Number
- DB04310
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 385.4983
Monoisotopic: 385.257671245 - Chemical Formula
- C19H35N3O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism APeptide deformylase inhibitorStaphylococcus aureus UPeptide deformylase Not Available Leptospira interrogans serogroup Icterohaemorrhagiae serovar Lai (strain 56601) UPeptide deformylase 1 Not Available Bacillus cereus (strain ATCC 14579 / DSM 31) UPeptide deformylase 2 Not Available Bacillus cereus (strain ATCC 14579 / DSM 31) UPeptide deformylase Not Available Enterococcus faecalis (strain ATCC 700802 / V583) UPeptide deformylase Not Available Streptococcus pyogenes serotype M1 UPeptide deformylase, mitochondrial Not Available Humans UPeptide deformylase Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) UPeptide deformylase Not Available Escherichia coli (strain K12) UPeptide deformylase 2 Not Available Geobacillus stearothermophilus UPeptide deformylase Not Available Staphylococcus aureus (strain MW2) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids and derivatives
- Alternative Parents
- Valine and derivatives / Alpha amino acid amides / N-acylpyrrolidines / N-acyl amines / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Hydroxamic acids / Azacyclic compounds / Primary alcohols / Organopnictogen compounds show 4 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Alpha-amino acid amide / Azacycle / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide / Hydrocarbon derivative / Hydroxamic acid show 15 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- P18SPA8N0K
- CAS number
- 13434-13-4
- InChI Key
- XJLATMLVMSFZBN-VYDXJSESSA-N
- InChI
- InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
- IUPAC Name
- (2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
- SMILES
- [H][C@@](CCCCC)(CC(=O)NO)C(=O)N[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])CO
References
- General References
- Not Available
- External Links
- KEGG Compound
- C12056
- PubChem Compound
- 443600
- PubChem Substance
- 46505294
- ChemSpider
- 391756
- BindingDB
- 50089194
- ChEMBL
- CHEMBL308333
- ZINC
- ZINC000003979014
- PDBe Ligand
- BB2
- PDB Entries
- 1g2a / 1ix1 / 1lqy / 1lru / 1lry / 1q1y / 1szz / 1ws1 / 2kmn / 2okl … show 26 more
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.03 mg/mL ALOGPS logP 1.33 ALOGPS logP 0.88 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 8.9 Chemaxon pKa (Strongest Basic) -0.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 118.97 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 101.51 m3·mol-1 Chemaxon Polarizability 42.57 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9742 Blood Brain Barrier - 0.7393 Caco-2 permeable - 0.7103 P-glycoprotein substrate Substrate 0.7332 P-glycoprotein inhibitor I Non-inhibitor 0.5178 P-glycoprotein inhibitor II Non-inhibitor 0.7607 Renal organic cation transporter Non-inhibitor 0.9352 CYP450 2C9 substrate Non-substrate 0.8908 CYP450 2D6 substrate Non-substrate 0.792 CYP450 3A4 substrate Substrate 0.5133 CYP450 1A2 substrate Non-inhibitor 0.9046 CYP450 2C9 inhibitor Non-inhibitor 0.907 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.8308 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9856 Ames test Non AMES toxic 0.7229 Carcinogenicity Non-carcinogens 0.6721 Biodegradation Not ready biodegradable 0.9075 Rat acute toxicity 2.3864 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9825 hERG inhibition (predictor II) Non-inhibitor 0.7946
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-5719000000-dae03efee6af412205f0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-11f15c6de685a56bb993 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uea-5927000000-1bd4c9c2f6c464dea490 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fh9-2697000000-e218b1441c3017e74887 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-008j-9411000000-4729425c9c83b195e3a4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9513000000-9afe9a901242d30ab7f3 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.2639928 predictedDarkChem Lite v0.1.0 [M-H]- 185.1412 predictedDeepCCS 1.0 (2019) [M+H]+ 207.8539928 predictedDarkChem Lite v0.1.0 [M+H]+ 187.53677 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.4719928 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.91609 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPeptide deformylase
- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions (By similarity).
- Specific Function
- metal ion binding
- Gene Name
- def
- Uniprot ID
- P68826
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 20558.39 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsPeptide deformylase
- Kind
- Protein
- Organism
- Leptospira interrogans serogroup Icterohaemorrhagiae serovar Lai (strain 56601)
- Pharmacological action
- Unknown
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions (By similarity).
- Specific Function
- metal ion binding
- Gene Name
- def
- Uniprot ID
- Q93LE9
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 20379.185 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
3. DetailsPeptide deformylase 1
- Kind
- Protein
- Organism
- Bacillus cereus (strain ATCC 14579 / DSM 31)
- Pharmacological action
- Unknown
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions.
- Specific Function
- metal ion binding
- Gene Name
- def1
- Uniprot ID
- Q819U0
- Uniprot Name
- Peptide deformylase 1
- Molecular Weight
- 17479.995 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
4. DetailsPeptide deformylase 2
- Kind
- Protein
- Organism
- Bacillus cereus (strain ATCC 14579 / DSM 31)
- Pharmacological action
- Unknown
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions.
- Specific Function
- metal ion binding
- Gene Name
- def2
- Uniprot ID
- Q819K2
- Uniprot Name
- Peptide deformylase 2
- Molecular Weight
- 20474.205 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
5. DetailsPeptide deformylase
- Kind
- Protein
- Organism
- Enterococcus faecalis (strain ATCC 700802 / V583)
- Pharmacological action
- Unknown
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions.
- Specific Function
- metal ion binding
- Gene Name
- def
- Uniprot ID
- Q82ZJ0
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 20911.76 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
6. DetailsPeptide deformylase
- Kind
- Protein
- Organism
- Streptococcus pyogenes serotype M1
- Pharmacological action
- Unknown
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions.
- Specific Function
- metal ion binding
- Gene Name
- def
- Uniprot ID
- P68771
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 22862.095 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
7. DetailsPeptide deformylase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins
- Specific Function
- metal ion binding
- Gene Name
- Uniprot ID
- Q9HBH1
- Uniprot Name
- Peptide deformylase, mitochondrial
- Molecular Weight
- 27013.25 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
8. DetailsPeptide deformylase
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions.
- Specific Function
- metal ion binding
- Gene Name
- def
- Uniprot ID
- Q9I7A8
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 19364.995 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
9. DetailsPeptide deformylase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins (PubMed:7896716). Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions.
- Specific Function
- ferrous iron binding
- Gene Name
- def
- Uniprot ID
- P0A6K3
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 19328.23 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
10. DetailsPeptide deformylase 2
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions.
- Specific Function
- metal ion binding
- Gene Name
- Not Available
- Uniprot ID
- O31410
- Uniprot Name
- Peptide deformylase 2
- Molecular Weight
- 20382.365 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
11. DetailsPeptide deformylase
- Kind
- Protein
- Organism
- Staphylococcus aureus (strain MW2)
- Pharmacological action
- Unknown
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions.
- Specific Function
- metal ion binding
- Gene Name
- def
- Uniprot ID
- Q8NX78
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 20559.37 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:24