2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID
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Identification
- Generic Name
- 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID
- DrugBank Accession Number
- DB04723
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 239.294
Monoisotopic: 239.072847365 - Chemical Formula
- C10H13N3O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarboxypeptidase 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Guanidines / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alkylthiol / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Guanidine / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / Organic 1,3-dipolar compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YHBCRXAIIVZWEW-MRVPVSSYSA-N
- InChI
- InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1
- IUPAC Name
- (2R)-2-{3-[(diaminomethylidene)amino]phenyl}-3-sulfanylpropanoic acid
- SMILES
- NC(N)=NC1=CC=CC(=C1)[C@@H](CS)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369579
- PubChem Substance
- 46505717
- ChemSpider
- 3572102
- ZINC
- ZINC000016051731
- PDBe Ligand
- L98
- PDB Entries
- 1zg8
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 0.201 mg/mL ALOGPS logP 0.52 ALOGPS logP -0.049 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 3.74 Chemaxon pKa (Strongest Basic) 11.16 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 101.7 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 65.82 m3·mol-1 Chemaxon Polarizability 24.36 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 + 0.9457 Blood Brain Barrier + 0.8073 Caco-2 permeable - 0.6174 P-glycoprotein substrate Non-substrate 0.7917 P-glycoprotein inhibitor I Non-inhibitor 0.9761 P-glycoprotein inhibitor II Non-inhibitor 0.8925 Renal organic cation transporter Non-inhibitor 0.8084 CYP450 2C9 substrate Non-substrate 0.769 CYP450 2D6 substrate Non-substrate 0.7564 CYP450 3A4 substrate Non-substrate 0.8325 CYP450 1A2 substrate Non-inhibitor 0.8713 CYP450 2C9 inhibitor Non-inhibitor 0.899 CYP450 2D6 inhibitor Non-inhibitor 0.9064 CYP450 2C19 inhibitor Non-inhibitor 0.9207 CYP450 3A4 inhibitor Non-inhibitor 0.9122 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9882 Ames test Non AMES toxic 0.5672 Carcinogenicity Non-carcinogens 0.8066 Biodegradation Not ready biodegradable 0.8604 Rat acute toxicity 2.1726 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9736 hERG inhibition (predictor II) Non-inhibitor 0.9699
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f6y-1910000000-7785e68c931a6c74759a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-06r6-0590000000-efbeab4138d50d5dfc85 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0940000000-e62e231654db90f45938 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0910000000-604e877625adfdcf88d6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ko-3900000000-08e0706084dfcf88cf79 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-e9490eccbd9617bb94ea Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f8c-9500000000-b11b9e9aa060d3f028f9 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]- 150.48637 predictedDeepCCS 1.0 (2019) [M+H]+ 152.88194 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.79448 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCarboxypeptidase B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- CPB1
- Uniprot ID
- P15086
- Uniprot Name
- Carboxypeptidase B
- Molecular Weight
- 47367.11 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 11, 2007 17:49 / Updated at June 12, 2020 16:52