ID: ALA334894
Chembl Id: CHEMBL334894
Cas Number: 29711-02-2
PubChem CID: 207343
Max Phase: Preclinical
Molecular Formula: C10H20OS
Molecular Weight: 188.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCC1CC[S+]([O-])C1
Standard InChI: InChI=1S/C10H20OS/c1-2-3-4-5-6-10-7-8-12(11)9-10/h10H,2-9H2,1H3
Standard InChI Key: YIMUSBYGQWKFIX-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: 188.34 | Molecular Weight (Monoisotopic): 188.1235 | AlogP: 2.73 | #Rotatable Bonds: 5 |
| 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: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.48 | Np Likeness Score: 0.77 |
| 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):
