ID: ALA2286256
Max Phase: Preclinical
Molecular Formula: C7H12N2O3S3
Molecular Weight: 268.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CSc1nnc(OS(C)(=O)=O)s1
Standard InChI: InChI=1S/C7H12N2O3S3/c1-5(2)4-13-7-9-8-6(14-7)12-15(3,10)11/h5H,4H2,1-3H3
Standard InChI Key: JXAMFLJUHBMQGT-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: 268.38 | Molecular Weight (Monoisotopic): 268.0010 | AlogP: 1.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: -1.94 |
| 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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