3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid
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Identification
- Generic Name
- 3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid
- DrugBank Accession Number
- DB01935
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 253.317
Monoisotopic: 253.077264041 - Chemical Formula
- C12H15NO3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThermolysin Not Available Bacillus thermoproteolyticus UThermolysin Not Available Geobacillus stearothermophilus - 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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Amphetamines and derivatives
- Alternative Parents
- 1,3-dicarbonyl compounds / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,3-dicarbonyl compound / Alkylthiol / Amphetamine or derivatives / Aromatic homomonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- REPVVNYZORKKPQ-SNVBAGLBSA-N
- InChI
- InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1
- IUPAC Name
- 2-{[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl}acetic acid
- SMILES
- [H][C@](CS)(CC1=CC=CC=C1)NC(=O)CC(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1z9g
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 0.412 mg/mL ALOGPS logP 1.75 ALOGPS logP 1.56 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 4.11 Chemaxon pKa (Strongest Basic) -5.4 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 6 Chemaxon Refractivity 67.22 m3·mol-1 Chemaxon Polarizability 25.67 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 + 0.9544 Blood Brain Barrier + 0.9232 Caco-2 permeable - 0.6441 P-glycoprotein substrate Non-substrate 0.8108 P-glycoprotein inhibitor I Non-inhibitor 0.9585 P-glycoprotein inhibitor II Non-inhibitor 0.9962 Renal organic cation transporter Non-inhibitor 0.9352 CYP450 2C9 substrate Non-substrate 0.8322 CYP450 2D6 substrate Non-substrate 0.8343 CYP450 3A4 substrate Non-substrate 0.7601 CYP450 1A2 substrate Non-inhibitor 0.8963 CYP450 2C9 inhibitor Non-inhibitor 0.9153 CYP450 2D6 inhibitor Non-inhibitor 0.9223 CYP450 2C19 inhibitor Non-inhibitor 0.9415 CYP450 3A4 inhibitor Non-inhibitor 0.9456 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9865 Ames test Non AMES toxic 0.6397 Carcinogenicity Non-carcinogens 0.894 Biodegradation Ready biodegradable 0.6643 Rat acute toxicity 1.6576 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9877 hERG inhibition (predictor II) Non-inhibitor 0.9617
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9430000000-449148e30aa2ce473a32 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-2920000000-5ba98cdd48b516b988ed Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03xr-0900000000-cbf53ac81a0053eb639f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-9500000000-d62758980dfc220420c7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000x-7900000000-50876602c18e05ac1edd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9300000000-719f9d257ba1bc64bc3a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9400000000-3fe65383d761f523b58b 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]- 159.35475 predictedDeepCCS 1.0 (2019) [M+H]+ 161.71274 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.8059 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThermolysin
- Kind
- Protein
- Organism
- Bacillus thermoproteolyticus
- Pharmacological action
- Unknown
- General Function
- Metalloendopeptidase activity
- Specific Function
- Extracellular zinc metalloprotease.
- Gene Name
- npr
- Uniprot ID
- P00800
- Uniprot Name
- Thermolysin
- Molecular Weight
- 60103.515 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]
2. DetailsThermolysin
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Metalloendopeptidase activity
- Specific Function
- Extracellular zinc metalloprotease.
- Gene Name
- nprS
- Uniprot ID
- P43133
- Uniprot Name
- Thermolysin
- Molecular Weight
- 60616.22 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52