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ID: ALA131394
Max Phase: Preclinical
Molecular Formula: C10H12OS
Molecular Weight: 180.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [O-][S+]1CCC(c2ccccc2)C1
Standard InChI: InChI=1S/C10H12OS/c11-12-7-6-10(8-12)9-4-2-1-3-5-9/h1-5,10H,6-8H2
Standard InChI Key: BJEDAGITLDRWJW-UHFFFAOYSA-N
Associated Targets(Human)
Alcohol dehydrogenase 35 Activities
Associated Targets(non-human)
Alcohol dehydrogenase 205 Activities
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Rattus norvegicus 775804 Activities
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Mus musculus 284745 Activities
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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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Properties
| Molecular Weight: 180.27 | Molecular Weight (Monoisotopic): 180.0609 | AlogP: 1.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.06 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.80 | CX LogD: 0.80 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.61 | Np Likeness Score: 0.12 |
References
| 1. Chadha VK, Leidal KG, Plapp BV.. (1985) Inhibition of liver alcohol dehydrogenase and ethanol metabolism by 3-substituted thiolane 1-oxides., 28 (1): [PMID:3155552] [10.1021/jm00379a009] |
Source
Source(1):