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ID: ALA2286252
Max Phase: Preclinical
Molecular Formula: C8H13NO3S3
Molecular Weight: 267.40
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC(C)CSc1nc(OS(C)(=O)=O)cs1
Standard InChI: InChI=1S/C8H13NO3S3/c1-6(2)4-13-8-9-7(5-14-8)12-15(3,10)11/h5-6H,4H2,1-3H3
Standard InChI Key: VUKQRTDWIZJXSS-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 267.40Molecular Weight (Monoisotopic): 267.0058AlogP: 2.23#Rotatable Bonds: 5Polar Surface Area: 56.26Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 2.78CX LogD: 2.78Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.60Np Likeness Score: -1.56
References 1. KATO S, KOBAYASHI M, MASUI A, ISHIDA S. (1991) Insecticidal and Antiacetyicholinesterase Activities of Isobutylthioaryl Methanesulfonates, 16 (1): [10.1584/jpestics.16.9 ]
