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ID: ALA386124
Max Phase: Preclinical
Molecular Formula: C12H11NO2S
Molecular Weight: 233.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)SCc1ccc(-c2cccnc2)o1
Standard InChI: InChI=1S/C12H11NO2S/c1-9(14)16-8-11-4-5-12(15-11)10-3-2-6-13-7-10/h2-7H,8H2,1H3
Standard InChI Key: RZXSREPAAUXUKM-UHFFFAOYSA-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: 233.29 | Molecular Weight (Monoisotopic): 233.0510 | AlogP: 3.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.17 | CX LogP: 1.55 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -0.89 |
References
| 1. Yano JK, Denton TT, Cerny MA, Zhang X, Johnson EF, Cashman JR.. (2006) Synthetic inhibitors of cytochrome P-450 2A6: inhibitory activity, difference spectra, mechanism of inhibition, and protein cocrystallization., 49 (24): [PMID:17125252] [10.1021/jm060519r] |
| 2. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
