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2-(Pyridin-2-ylmethylene)-N-(4'-tolyl)hydrazinecarbothioamide ID: ALA4788932
Chembl Id: CHEMBL4788932
PubChem CID: 9687518
Max Phase: Preclinical
Molecular Formula: C14H14N4S
Molecular Weight: 270.36
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(NC(=S)N/N=C/c2ccccn2)cc1
Standard InChI: InChI=1S/C14H14N4S/c1-11-5-7-12(8-6-11)17-14(19)18-16-10-13-4-2-3-9-15-13/h2-10H,1H3,(H2,17,18,19)/b16-10+
Standard InChI Key: SUMXLQKGNVWFFU-MHWRWJLKSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 270.36Molecular Weight (Monoisotopic): 270.0939AlogP: 2.71#Rotatable Bonds: 3Polar Surface Area: 49.31Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.35CX Basic pKa: 3.05CX LogP: 3.88CX LogD: 3.88Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.51Np Likeness Score: -2.46
References 1. Pape VF,Tóth S,Füredi A,Szebényi K,Lovrics A,Szabó P,Wiese M,Szakács G. (2016) Design, synthesis and biological evaluation of thiosemicarbazones, hydrazinobenzothiazoles and arylhydrazones as anticancer agents with a potential to overcome multidrug resistance., 117 [PMID:27161177 ] [10.1016/j.ejmech.2016.03.078 ]