(2S) N-acetyl-L-alanyl-αL-phenylalanyl-chloroethylketone
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Identification
- Generic Name
- (2S) N-acetyl-L-alanyl-αL-phenylalanyl-chloroethylketone
- DrugBank Accession Number
- DB07899
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 324.803
Monoisotopic: 324.124070255 - Chemical Formula
- C16H21ClN2O3
- Synonyms
- N2-Acetyl-N-[(2S)-5-chloro-3-oxo-1-phenyl-2-pentanyl]-L-alaninamide
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsinogen B 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 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
- Alpha amino acid amides / Alanine and derivatives / Amphetamines and derivatives / Acetamides / Secondary carboxylic acid amides / Ketones / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides show 2 more
- Substituents
- Acetamide / Alanine or derivatives / Alkyl chloride / Alkyl halide / Alpha-amino acid amide / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group show 13 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
- WABWAIGLGFELMI-FZMZJTMJSA-N
- InChI
- InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1
- IUPAC Name
- (2S)-N-[(2S)-5-chloro-3-oxo-1-phenylpentan-2-yl]-2-acetamidopropanamide
- SMILES
- [H][C@@](C)(NC(C)=O)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)CCCl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937104
- PubChem Substance
- 99444370
- ChemSpider
- 25057340
- ZINC
- ZINC000008239025
- PDBe Ligand
- HIN
- PDB Entries
- 2gmt
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 0.0374 mg/mL ALOGPS logP 1.28 ALOGPS logP 1.46 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 12.4 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.27 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 84.86 m3·mol-1 Chemaxon Polarizability 33.66 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 + 0.986 Blood Brain Barrier + 0.9108 Caco-2 permeable - 0.6981 P-glycoprotein substrate Substrate 0.5807 P-glycoprotein inhibitor I Non-inhibitor 0.6997 P-glycoprotein inhibitor II Non-inhibitor 0.9582 Renal organic cation transporter Non-inhibitor 0.8723 CYP450 2C9 substrate Non-substrate 0.8179 CYP450 2D6 substrate Non-substrate 0.8106 CYP450 3A4 substrate Non-substrate 0.5099 CYP450 1A2 substrate Non-inhibitor 0.8448 CYP450 2C9 inhibitor Non-inhibitor 0.8579 CYP450 2D6 inhibitor Non-inhibitor 0.8746 CYP450 2C19 inhibitor Inhibitor 0.5467 CYP450 3A4 inhibitor Inhibitor 0.627 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.78 Ames test Non AMES toxic 0.5827 Carcinogenicity Non-carcinogens 0.799 Biodegradation Not ready biodegradable 0.9212 Rat acute toxicity 2.1833 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9378 hERG inhibition (predictor II) Non-inhibitor 0.8975
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0016-9150000000-3a0cc8d06a15d8664bc9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01po-4492000000-5f9b46a97ec8fb57fb8b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00ai-1293000000-f59dc41be99e89c3db5d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9430000000-cb07add564cf7ed0a73a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-055b-3950000000-db3ce47d08f8e8b7b863 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-4bb5460fa1baddc24fa9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9820000000-19db81be4bb5eadeeee1 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]- 177.70917 predictedDeepCCS 1.0 (2019) [M+H]+ 180.10474 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.13747 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChymotrypsinogen B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- CTRB1
- Uniprot ID
- P17538
- Uniprot Name
- Chymotrypsinogen B
- Molecular Weight
- 27869.74 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 21:26 / Updated at June 12, 2020 16:52