(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid
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Identification
- Generic Name
- (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid
- DrugBank Accession Number
- DB07850
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 227.283
Monoisotopic: 227.072847365 - Chemical Formula
- C9H13N3O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase Not Available Escherichia coli (strain K12) - 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 triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Triazoles
- Direct Parent
- Triazoles
- Alternative Parents
- Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organosulfur compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1,2,4-triazole / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DYLXWYPNDHPRPQ-NTSWFWBYSA-N
- InChI
- InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1
- IUPAC Name
- (1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
- SMILES
- [H][C@]1(CCCC[C@]1([H])C1=NNC(=S)N1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 976666
- PubChem Substance
- 99444321
- ChemSpider
- 846438
- ZINC
- ZINC000005816947
- PDBe Ligand
- GTC
- PDB Entries
- 3gtc
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 0.332 mg/mL ALOGPS logP 1.31 ALOGPS logP 1.67 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 4.51 Chemaxon pKa (Strongest Basic) 0.37 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 73.72 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 58.6 m3·mol-1 Chemaxon Polarizability 23.14 Å3 Chemaxon Number of Rings 2 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 + 0.9837 Blood Brain Barrier + 0.8381 Caco-2 permeable - 0.5884 P-glycoprotein substrate Non-substrate 0.7627 P-glycoprotein inhibitor I Non-inhibitor 0.9523 P-glycoprotein inhibitor II Non-inhibitor 0.9949 Renal organic cation transporter Non-inhibitor 0.8749 CYP450 2C9 substrate Non-substrate 0.8235 CYP450 2D6 substrate Non-substrate 0.8162 CYP450 3A4 substrate Non-substrate 0.7819 CYP450 1A2 substrate Non-inhibitor 0.6232 CYP450 2C9 inhibitor Non-inhibitor 0.7386 CYP450 2D6 inhibitor Non-inhibitor 0.8826 CYP450 2C19 inhibitor Non-inhibitor 0.6061 CYP450 3A4 inhibitor Non-inhibitor 0.9008 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8914 Ames test Non AMES toxic 0.671 Carcinogenicity Non-carcinogens 0.8779 Biodegradation Not ready biodegradable 0.9975 Rat acute toxicity 2.5076 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9509 hERG inhibition (predictor II) Non-inhibitor 0.8839
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-003u-2910000000-88861ac5efc49469ab4a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01t9-0090000000-80c1db168d44b6cf6542 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-0930000000-56595cbcbe1b55a21a8e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01u0-1890000000-c6d4db87eb726809e22b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052b-2900000000-5c272b0ce4bc44f9c5df Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05q9-5900000000-c1139269674facf449ff Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ab9-9700000000-72becfdc0c3c19b313ce 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]- 151.46875 predictedDeepCCS 1.0 (2019) [M+H]+ 153.82707 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.91989 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-lactamase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Beta-lactamase activity
- Specific Function
- This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
- Gene Name
- ampC
- Uniprot ID
- P00811
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 41555.3 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