N-(3-MERCAPTOPROPANOYL)-D-ALANINE
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Identification
- Generic Name
- N-(3-MERCAPTOPROPANOYL)-D-ALANINE
- DrugBank Accession Number
- DB07939
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 177.221
Monoisotopic: 177.045963913 - Chemical Formula
- C6H11NO3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMetallo-beta-lactamase L1 Not Available Pseudomonas maltophilia - 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. These are compounds containing an alpha amino acid 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
- Alternative Parents
- Alanine and derivatives / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alanine or derivatives / Aliphatic acyclic compound / Alkylthiol / Carbonyl group / Carboxamide group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-acyl-alpha-amino acid / Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JIAFOCJABIEPNM-SCSAIBSYSA-N
- InChI
- InChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
- IUPAC Name
- (2R)-2-(3-sulfanylpropanamido)propanoic acid
- SMILES
- [H][C@](C)(NC(=O)CCS)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 2qdt
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 3.75 mg/mL ALOGPS logP 0.35 ALOGPS logP -0.089 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 3.95 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 42.37 m3·mol-1 Chemaxon Polarizability 17.56 Å3 Chemaxon Number of Rings 0 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 + 0.8793 Blood Brain Barrier + 0.9457 Caco-2 permeable - 0.7445 P-glycoprotein substrate Non-substrate 0.7489 P-glycoprotein inhibitor I Non-inhibitor 0.9365 P-glycoprotein inhibitor II Non-inhibitor 0.9792 Renal organic cation transporter Non-inhibitor 0.9598 CYP450 2C9 substrate Non-substrate 0.7587 CYP450 2D6 substrate Non-substrate 0.8074 CYP450 3A4 substrate Non-substrate 0.6771 CYP450 1A2 substrate Non-inhibitor 0.8782 CYP450 2C9 inhibitor Non-inhibitor 0.9299 CYP450 2D6 inhibitor Non-inhibitor 0.9595 CYP450 2C19 inhibitor Non-inhibitor 0.9494 CYP450 3A4 inhibitor Non-inhibitor 0.9374 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9796 Ames test AMES toxic 0.7619 Carcinogenicity Non-carcinogens 0.9276 Biodegradation Ready biodegradable 0.8699 Rat acute toxicity 1.4310 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9888 hERG inhibition (predictor II) Non-inhibitor 0.9493
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000l-9200000000-4df7d4900ec84b3d061a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001u-9500000000-13f13b91d8f512b53343 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9100000000-555a2688e49ae8926e33 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-9100000000-4277028c48cc29cfee2a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9000000000-41c172ece559abac496b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-9000000000-96c58edf36fd1895663f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-9000000000-2a9f709dc8da55e9fe9a 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]- 134.04762 predictedDeepCCS 1.0 (2019) [M+H]+ 136.95409 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.2061 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMetallo-beta-lactamase L1
- Kind
- Protein
- Organism
- Pseudomonas maltophilia
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Has a high activity against imipenem.
- Gene Name
- Not Available
- Uniprot ID
- P52700
- Uniprot Name
- Metallo-beta-lactamase L1
- Molecular Weight
- 30800.635 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 21:27 / Updated at June 12, 2020 16:52