Identification
- Generic Name
- N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE
- DrugBank Accession Number
- DB07377
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE (DB07377)
- Weight
- Average: 359.871
Monoisotopic: 359.107039982 - Chemical Formula
- C15H22ClN3O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase 2 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.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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Beta amino acids and derivatives
- Alternative Parents
- 3-halobenzoic acids and derivatives / Benzoyl derivatives / Chlorobenzenes / Monosaccharides / Aryl chlorides / Secondary alcohols / Carboxylic acid hydrazides / Sulfenyl compounds / Dialkylthioethers / Organopnictogen compounds show 5 more
- Substituents
- 3-halobenzoic acid or derivatives / Alcohol / Amine / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Beta amino acid or derivatives show 23 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BYBVYIPUGPZRSX-OLZOCXBDSA-N
- InChI
- InChI=1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1
- IUPAC Name
- N'-[(2S,3R)-3-amino-2-hydroxy-5-(propan-2-ylsulfanyl)pentanoyl]-3-chlorobenzohydrazide
- SMILES
- [H][C@@](N)(CCSC(C)C)[C@]([H])(O)C(=O)NNC(=O)C1=CC(Cl)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448285
- PubChem Substance
- 99443848
- ChemSpider
- 395131
- BindingDB
- 17594
- ChEMBL
- CHEMBL352764
- ZINC
- ZINC000001909912
- PDBe Ligand
- AO5
- PDB Entries
- 1r58
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 0.0455 mg/mL ALOGPS logP 1.23 ALOGPS logP 0.83 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 9.43 Chemaxon pKa (Strongest Basic) 8.39 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 104.45 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 92.98 m3·mol-1 Chemaxon Polarizability 37.09 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 + 0.9823 Blood Brain Barrier + 0.742 Caco-2 permeable - 0.6422 P-glycoprotein substrate Non-substrate 0.5584 P-glycoprotein inhibitor I Non-inhibitor 0.8774 P-glycoprotein inhibitor II Non-inhibitor 0.9574 Renal organic cation transporter Non-inhibitor 0.9117 CYP450 2C9 substrate Non-substrate 0.7754 CYP450 2D6 substrate Non-substrate 0.7985 CYP450 3A4 substrate Substrate 0.5162 CYP450 1A2 substrate Non-inhibitor 0.6301 CYP450 2C9 inhibitor Non-inhibitor 0.8075 CYP450 2D6 inhibitor Non-inhibitor 0.8567 CYP450 2C19 inhibitor Non-inhibitor 0.6164 CYP450 3A4 inhibitor Non-inhibitor 0.7886 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8606 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.7058 Biodegradation Not ready biodegradable 0.9898 Rat acute toxicity 2.4353 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9966 hERG inhibition (predictor II) Non-inhibitor 0.7642
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Poly(a) rna binding
- Specific Function
- Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala...
- Gene Name
- METAP2
- Uniprot ID
- P50579
- Uniprot Name
- Methionine aminopeptidase 2
- Molecular Weight
- 52891.145 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]
Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52