N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide
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Identification
- Generic Name
- N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide
- DrugBank Accession Number
- DB03702
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 570.558
Monoisotopic: 570.230134045 - Chemical Formula
- C26H33F3N4O7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsin-like elastase family member 1 Not Available Humans - 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Valine and derivatives / Hippuric acids / N-acyl-alpha amino acids / Proline and derivatives / Alpha amino acid amides / Benzoyl derivatives / Pyrrolidinecarboxamides / N-acylpyrrolidines / Alpha-haloketones / Tertiary carboxylic acid amides show 9 more
- Substituents
- Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Alpha-haloketone / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzenoid show 29 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, glycine derivative, benzamides, N-acylpyrrolidine (CHEBI:42556)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MRTSIBBMOWLRPY-IHPCNDPISA-N
- InChI
- InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1
- IUPAC Name
- 2-[(4-{[(2S)-3-methyl-1-oxo-1-[(2S)-2-{[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid
- SMILES
- [H]N(CC(O)=O)C(=O)C1=CC=C(C=C1)C(=O)N([H])[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](C(C)C)C(=O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288240
- PubChem Substance
- 46508719
- ChemSpider
- 4450441
- ZINC
- ZINC000003951728
- PDBe Ligand
- FR1
- PDB Entries
- 1mmj
Clinical Trials
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 0.00627 mg/mL ALOGPS logP 2.09 ALOGPS logP 2.08 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 3.08 Chemaxon pKa (Strongest Basic) -1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 161.98 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 135.51 m3·mol-1 Chemaxon Polarizability 54.27 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.898 Blood Brain Barrier - 0.897 Caco-2 permeable - 0.8019 P-glycoprotein substrate Substrate 0.7649 P-glycoprotein inhibitor I Non-inhibitor 0.6113 P-glycoprotein inhibitor II Non-inhibitor 0.7481 Renal organic cation transporter Non-inhibitor 0.9144 CYP450 2C9 substrate Non-substrate 0.8381 CYP450 2D6 substrate Non-substrate 0.7636 CYP450 3A4 substrate Substrate 0.5747 CYP450 1A2 substrate Non-inhibitor 0.8188 CYP450 2C9 inhibitor Non-inhibitor 0.8503 CYP450 2D6 inhibitor Non-inhibitor 0.8965 CYP450 2C19 inhibitor Inhibitor 0.5949 CYP450 3A4 inhibitor Non-inhibitor 0.6381 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6106 Ames test Non AMES toxic 0.8599 Carcinogenicity Non-carcinogens 0.8446 Biodegradation Not ready biodegradable 0.987 Rat acute toxicity 2.4914 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9809 hERG inhibition (predictor II) Non-inhibitor 0.5136
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.05708 predictedDeepCCS 1.0 (2019) [M+H]+ 222.9525 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.20317 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Acts upon elastin.
- Gene Name
- CELA1
- Uniprot ID
- Q9UNI1
- Uniprot Name
- Chymotrypsin-like elastase family member 1
- Molecular Weight
- 27797.995 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52