2-Methoxy-5-thiophen-3-yl-pyridine

ID: ALA179544

Chembl Id: CHEMBL179544

PubChem CID: 44388586

Max Phase: Preclinical

Molecular Formula: C10H9NOS

Molecular Weight: 191.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccsc2)cn1

Standard InChI:  InChI=1S/C10H9NOS/c1-12-10-3-2-8(6-11-10)9-4-5-13-7-9/h2-7H,1H3

Standard InChI Key:  SZZPJMXTZGLMHG-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 191.25Molecular Weight (Monoisotopic): 191.0405AlogP: 2.82#Rotatable Bonds: 2
Polar Surface Area: 22.12Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 2.42CX LogP: 2.62CX LogD: 2.62
Aromatic Rings: 2Heavy Atoms: 13QED Weighted: 0.73Np Likeness Score: -2.58

References

1. Denton TT, Zhang X, Cashman JR..  (2005)  5-substituted, 6-substituted, and unsubstituted 3-heteroaromatic pyridine analogues of nicotine as selective inhibitors of cytochrome P-450 2A6.,  48  (1): [PMID:15634016] [10.1021/jm049696n]
2.  (2013)  Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, 
3.  (2013)  Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer,