ID: ALA2286250
Max Phase: Preclinical
Molecular Formula: C9H14N2O3S2
Molecular Weight: 262.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CSc1cc(OS(C)(=O)=O)ncn1
Standard InChI: InChI=1S/C9H14N2O3S2/c1-7(2)5-15-9-4-8(10-6-11-9)14-16(3,12)13/h4,6-7H,5H2,1-3H3
Standard InChI Key: QSBWJUBLCQJLLK-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: 262.36 | Molecular Weight (Monoisotopic): 262.0446 | AlogP: 1.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.17 | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.46 | Np Likeness Score: -1.15 |
| 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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