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2-(4-hydroxybenzylidene)-N-p-tolylhydrazinecarbothioamide ID: ALA512376
Chembl Id: CHEMBL512376
PubChem CID: 135559909
Max Phase: Preclinical
Molecular Formula: C15H15N3OS
Molecular Weight: 285.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(NC(=S)N/N=C/c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C15H15N3OS/c1-11-2-6-13(7-3-11)17-15(20)18-16-10-12-4-8-14(19)9-5-12/h2-10,19H,1H3,(H2,17,18,20)/b16-10+
Standard InChI Key: ZFTGSQDGEHIOBY-MHWRWJLKSA-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: 285.37Molecular Weight (Monoisotopic): 285.0936AlogP: 3.02#Rotatable Bonds: 3Polar Surface Area: 56.65Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.11CX Basic pKa: 2.52CX LogP: 4.12CX LogD: 4.11Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.46Np Likeness Score: -1.69
References 1. Krishnan K, Prathiba K, Jayaprakash V, Basu A, Mishra N, Zhou B, Hu S, Yen Y.. (2008) Synthesis and ribonucleotide reductase inhibitory activity of thiosemicarbazones., 18 (23): [PMID:18976907 ] [10.1016/j.bmcl.2008.09.097 ] 2. Moorthy NSHN, Cerqueira NMFSA, Ramos MJ, Fernandes PA. (2012) QSAR and pharmacophore analysis of thiosemicarbazone derivatives as ribonucleotide reductase inhibitors, 21 (6): [10.1007/s00044-011-9580-x ]