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ID: ALA335234
Max Phase: Preclinical
Molecular Formula: C5H10OS
Molecular Weight: 118.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC[S+]([O-])C1
Standard InChI: InChI=1S/C5H10OS/c1-5-2-3-7(6)4-5/h5H,2-4H2,1H3
Standard InChI Key: GFDQTQWMQFSCRF-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 |
|---|
Properties
| Molecular Weight: 118.20 | Molecular Weight (Monoisotopic): 118.0452 | AlogP: 0.77 | #Rotatable Bonds: 0 |
| 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: -0.33 | CX LogD: -0.33 |
| Aromatic Rings: 0 | Heavy Atoms: 7 | QED Weighted: 0.43 | Np Likeness Score: 0.61 |
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):