2-Pyridinethiol
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Identification
- Generic Name
- 2-Pyridinethiol
- DrugBank Accession Number
- DB03329
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 111.165
Monoisotopic: 111.014269855 - Chemical Formula
- C5H5NS
- Synonyms
- 2-Mercaptopyridine
- Pyridine-2-thiol
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dihydropyridines. These are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Hydropyridines
- Direct Parent
- Dihydropyridines
- Alternative Parents
- Thiolactams / Heteroaromatic compounds / Azacyclic compounds / Organosulfur compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Dihydropyridine / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Organosulfur compound / Thiolactam
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aryl thiol, pyridines (CHEBI:45223)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- EE982KT952
- CAS number
- 73018-10-7
- InChI Key
- WHMDPDGBKYUEMW-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
- IUPAC Name
- pyridine-2-thiol
- SMILES
- SC1=NC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2723698
- PubChem Substance
- 46507759
- ChemSpider
- 2005897
- ChEBI
- 45223
- ChEMBL
- CHEMBL1235541
- ZINC
- ZINC000000403023
- PDBe Ligand
- PYS
- PDB Entries
- 1cte / 2ipp / 8uiq
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 3.37 mg/mL ALOGPS logP 1.24 ALOGPS logP 1.44 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 7.64 Chemaxon pKa (Strongest Basic) 0.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 12.89 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 32.22 m3·mol-1 Chemaxon Polarizability 11.34 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9131 Blood Brain Barrier + 0.9808 Caco-2 permeable + 0.7714 P-glycoprotein substrate Non-substrate 0.8826 P-glycoprotein inhibitor I Non-inhibitor 0.9694 P-glycoprotein inhibitor II Non-inhibitor 0.9955 Renal organic cation transporter Non-inhibitor 0.824 CYP450 2C9 substrate Non-substrate 0.8427 CYP450 2D6 substrate Non-substrate 0.8467 CYP450 3A4 substrate Non-substrate 0.8162 CYP450 1A2 substrate Inhibitor 0.7988 CYP450 2C9 inhibitor Inhibitor 0.6068 CYP450 2D6 inhibitor Non-inhibitor 0.7971 CYP450 2C19 inhibitor Inhibitor 0.7987 CYP450 3A4 inhibitor Non-inhibitor 0.9619 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5505 Ames test Non AMES toxic 0.8857 Carcinogenicity Non-carcinogens 0.8957 Biodegradation Not ready biodegradable 0.8138 Rat acute toxicity 2.5378 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9873 hERG inhibition (predictor II) Non-inhibitor 0.9488
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-9500000000-0e9366d4cafd247987db Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-2900000000-ec115e8375c748f3c640 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-3900000000-fcb5a22f26156a38b77b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ikc-9500000000-57a06809ca3131ebadaa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1900000000-4db97e23e73393e02e02 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-9000000000-8bd6c8839202a2d9ac23 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-e15e636c2597d7c1f08d 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]- 120.301216 predictedDeepCCS 1.0 (2019) [M+H]+ 123.1008 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.43913 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCathepsin B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Proteoglycan binding
- Specific Function
- Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
- Gene Name
- CTSB
- Uniprot ID
- P07858
- Uniprot Name
- Cathepsin B
- Molecular Weight
- 37821.35 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52