3-(Mercaptomethylene)Pyridine
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Identification
- Generic Name
- 3-(Mercaptomethylene)Pyridine
- DrugBank Accession Number
- DB04490
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 125.191
Monoisotopic: 125.029919919 - Chemical Formula
- C6H7NS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available HIV-2 - 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 pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Pyridines and derivatives
- Alternative Parents
- Heteroaromatic compounds / Azacyclic compounds / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Alkylthiol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Organosulfur compound / Pyridine
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- YGR16Z02P2
- CAS number
- Not Available
- InChI Key
- MBXKCLHOVPXMCJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
- IUPAC Name
- (pyridin-3-yl)methanethiol
- SMILES
- SCC1=CC=CN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 205225
- PubChem Substance
- 46505418
- ChemSpider
- 177798
- ZINC
- ZINC000003631637
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 1.62 mg/mL ALOGPS logP 1.44 ALOGPS logP 1.24 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 9.92 Chemaxon pKa (Strongest Basic) 4.86 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 1 Chemaxon Refractivity 36.75 m3·mol-1 Chemaxon Polarizability 13.22 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 + 0.9939 Blood Brain Barrier + 0.9856 Caco-2 permeable + 0.8588 P-glycoprotein substrate Non-substrate 0.8546 P-glycoprotein inhibitor I Non-inhibitor 0.9849 P-glycoprotein inhibitor II Non-inhibitor 0.9936 Renal organic cation transporter Non-inhibitor 0.7541 CYP450 2C9 substrate Non-substrate 0.855 CYP450 2D6 substrate Non-substrate 0.8186 CYP450 3A4 substrate Non-substrate 0.829 CYP450 1A2 substrate Inhibitor 0.8627 CYP450 2C9 inhibitor Inhibitor 0.6597 CYP450 2D6 inhibitor Inhibitor 0.6404 CYP450 2C19 inhibitor Inhibitor 0.6993 CYP450 3A4 inhibitor Non-inhibitor 0.5659 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5248 Ames test Non AMES toxic 0.8109 Carcinogenicity Non-carcinogens 0.8297 Biodegradation Not ready biodegradable 0.6771 Rat acute toxicity 2.3869 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9001 hERG inhibition (predictor II) Non-inhibitor 0.9314
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002f-9300000000-3d021866f5a7a02f4a0b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-d8ededb457c0538d0a81 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-34041101fc40055256bd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-a047f5bf6b86d02bc41a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-5900000000-16a153182e7792d61986 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-11b703a6f5b067eb7887 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9200000000-f955310dd844b3b1cb92 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]- 120.249203 predictedDarkChem Lite v0.1.0 [M-H]- 120.48746 predictedDeepCCS 1.0 (2019) [M+H]+ 121.215903 predictedDarkChem Lite v0.1.0 [M+H]+ 123.33952 predictedDeepCCS 1.0 (2019) [M+Na]+ 120.430303 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.84932 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- HIV-2
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04584
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 164644.035 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52