ID: ALA2286260
Max Phase: Preclinical
Molecular Formula: C11H16O4S2
Molecular Weight: 276.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[S+]([O-])c1cccc(OS(C)(=O)=O)c1
Standard InChI: InChI=1S/C11H16O4S2/c1-9(2)8-16(12)11-6-4-5-10(7-11)15-17(3,13)14/h4-7,9H,8H2,1-3H3
Standard InChI Key: KSSSWPMKQXBJNG-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: 276.38 | Molecular Weight (Monoisotopic): 276.0490 | AlogP: 1.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.61 | Np Likeness Score: -0.41 |
| 1. KATO S, KOBAYASHI M, MASUI A, ISHIDA S. (1991) Insecticidal and Antiacetyicholinesterase Activities of Isobutylthioaryl Methanesulfonates, 16 (1): [10.1584/jpestics.16.9] |
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