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N'-(5-chloro-2-hydroxybenzylidene)-4-(m-toluidino)-4-oxobutanehydrazide ID: ALA221833
Chembl Id: CHEMBL221833
PubChem CID: 135492196
Max Phase: Preclinical
Molecular Formula: C18H18ClN3O3
Molecular Weight: 359.81
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cccc(NC(=O)CCC(=O)N/N=C/c2cc(Cl)ccc2O)c1
Standard InChI: InChI=1S/C18H18ClN3O3/c1-12-3-2-4-15(9-12)21-17(24)7-8-18(25)22-20-11-13-10-14(19)5-6-16(13)23/h2-6,9-11,23H,7-8H2,1H3,(H,21,24)(H,22,25)/b20-11+
Standard InChI Key: CWXSLFWISHNCJR-RGVLZGJSSA-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: 359.81Molecular Weight (Monoisotopic): 359.1037AlogP: 3.22#Rotatable Bonds: 6Polar Surface Area: 90.79Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.22CX Basic pKa: 0.77CX LogP: 3.18CX LogD: 3.12Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.55Np Likeness Score: -1.86
References 1. Desai PV, Patny A, Sabnis Y, Tekwani B, Gut J, Rosenthal P, Srivastava A, Avery M.. (2004) Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database., 47 (26): [PMID:15588096 ] [10.1021/jm0493717 ]