ID: ALA335060
Chembl Id: CHEMBL335060
Cas Number: 93111-03-6
PubChem CID: 3363251
Max Phase: Preclinical
Molecular Formula: C8H16OS
Molecular Weight: 160.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC1CC[S+]([O-])C1
Standard InChI: InChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3
Standard InChI Key: QVVQIIIFHZDBDL-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 160.28 | Molecular Weight (Monoisotopic): 160.0922 | AlogP: 1.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.06 | Molecular Species: ┄ | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.58 | Np Likeness Score: 0.63 |
| 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(1):
