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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
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 191.25 | Molecular Weight (Monoisotopic): 191.0405 | AlogP: 2.82 | #Rotatable Bonds: 2 |
Polar Surface Area: 22.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 2.42 | CX LogP: 2.62 | CX LogD: 2.62 |
Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.73 | Np 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, |