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SID85742030 ID: ALA1736289
Chembl Id: CHEMBL1736289
PubChem CID: 44182101
Max Phase: Preclinical
Molecular Formula: C13H8FNOS
Molecular Weight: 245.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=c1c2ccccc2sn1-c1cccc(F)c1
Standard InChI: InChI=1S/C13H8FNOS/c14-9-4-3-5-10(8-9)15-13(16)11-6-1-2-7-12(11)17-15/h1-8H
Standard InChI Key: OWKGMGZSBOHBQA-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
Calculated Properties Molecular Weight: 245.28Molecular Weight (Monoisotopic): 245.0311AlogP: 3.19#Rotatable Bonds: 1Polar Surface Area: 22.00Molecular Species: ┄HBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.38CX LogD: 3.38Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.65Np Likeness Score: -1.64
References 1. PubChem BioAssay data set, 2. Gopinath P, Yadav RK, Shukla PK, Srivastava K, Puri SK, Muraleedharan KM.. (2017) Broad spectrum anti-infective properties of benzisothiazolones and the parallels in their anti-bacterial and anti-fungal effects., 27 (5): [PMID:28159413 ] [10.1016/j.bmcl.2017.01.027 ]
