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ID: ALA178534
Max Phase: Preclinical
Molecular Formula: C10H8N2OS
Molecular Weight: 204.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O/N=C/c1ccc(-c2cccnc2)s1
Standard InChI: InChI=1S/C10H8N2OS/c13-12-7-9-3-4-10(14-9)8-2-1-5-11-6-8/h1-7,13H/b12-7+
Standard InChI Key: HRTKQHILWNVFIX-KPKJPENVSA-N
Associated Targets(Human)
Associated Targets(non-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 204.25 | Molecular Weight (Monoisotopic): 204.0357 | AlogP: 2.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.17 | CX Basic pKa: 4.43 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.46 | Np Likeness Score: -1.51 |
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, |
