NAV

3-(Mercaptomethylene)Pyridine

Identification

Generic Name
3-(Mercaptomethylene)Pyridine
DrugBank Accession Number
DB04490
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 125.191
Monoisotopic: 125.029919919
Chemical Formula
C6H7NS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-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
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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
PubChem Compound
205225
PubChem Substance
46505418
ChemSpider
177798
ZINC
ZINC000003631637

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility1.62 mg/mLALOGPS
logP1.44ALOGPS
logP1.24Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.92Chemaxon
pKa (Strongest Basic)4.86Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area12.89 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity36.75 m3·mol-1Chemaxon
Polarizability13.22 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9939
Blood Brain Barrier+0.9856
Caco-2 permeable+0.8588
P-glycoprotein substrateNon-substrate0.8546
P-glycoprotein inhibitor INon-inhibitor0.9849
P-glycoprotein inhibitor IINon-inhibitor0.9936
Renal organic cation transporterNon-inhibitor0.7541
CYP450 2C9 substrateNon-substrate0.855
CYP450 2D6 substrateNon-substrate0.8186
CYP450 3A4 substrateNon-substrate0.829
CYP450 1A2 substrateInhibitor0.8627
CYP450 2C9 inhibitorInhibitor0.6597
CYP450 2D6 inhibitorInhibitor0.6404
CYP450 2C19 inhibitorInhibitor0.6993
CYP450 3A4 inhibitorNon-inhibitor0.5659
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5248
Ames testNon AMES toxic0.8109
CarcinogenicityNon-carcinogens0.8297
BiodegradationNot ready biodegradable0.6771
Rat acute toxicity2.3869 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9001
hERG inhibition (predictor II)Non-inhibitor0.9314
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002f-9300000000-3d021866f5a7a02f4a0b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-d8ededb457c0538d0a81
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-34041101fc40055256bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a047f5bf6b86d02bc41a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-5900000000-16a153182e7792d61986
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-11b703a6f5b067eb7887
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-f955310dd844b3b1cb92
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-120.249203
predicted
DarkChem Lite v0.1.0
[M-H]-120.48746
predicted
DeepCCS 1.0 (2019)
[M+H]+121.215903
predicted
DarkChem Lite v0.1.0
[M+H]+123.33952
predicted
DeepCCS 1.0 (2019)
[M+Na]+120.430303
predicted
DarkChem Lite v0.1.0
[M+Na]+131.84932
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52