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N-(3-chlorobenzylidene)benzo[d]isothiazol-3-amin ID: ALA2397705
Chembl Id: CHEMBL2397705
PubChem CID: 511721
Max Phase: Preclinical
Molecular Formula: C14H9ClN2S
Molecular Weight: 272.76
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Clc1cccc(/C=N\c2nsc3ccccc23)c1
Standard InChI: InChI=1S/C14H9ClN2S/c15-11-5-3-4-10(8-11)9-16-14-12-6-1-2-7-13(12)18-17-14/h1-9H/b16-9-
Standard InChI Key: OHLKLNXASMACLD-SXGWCWSVSA-N
Associated Targets(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: 272.76Molecular Weight (Monoisotopic): 272.0175AlogP: 4.70#Rotatable Bonds: 2Polar Surface Area: 25.25Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.11CX LogD: 5.11Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.62Np Likeness Score: -1.77
References 1. Sztanke K, Maziarka A, Osinka A, Sztanke M.. (2013) An insight into synthetic Schiff bases revealing antiproliferative activities in vitro., 21 (13): [PMID:23673213 ] [10.1016/j.bmc.2013.04.037 ]