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2-(3-(4-chlorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)-N-(4-ethoxyphenyl)hydrazinecarbothioamide ID: ALA4279247
Chembl Id: CHEMBL4279247
PubChem CID: 145980742
Max Phase: Preclinical
Molecular Formula: C23H20ClN5O2S
Molecular Weight: 465.97
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1ccc(NC(=S)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C23H20ClN5O2S/c1-2-31-18-13-9-16(10-14-18)25-23(32)28-27-22-26-20-6-4-3-5-19(20)21(30)29(22)17-11-7-15(24)8-12-17/h3-14H,2H2,1H3,(H,26,27)(H2,25,28,32)
Standard InChI Key: UMWFRMXPQFHXCP-UHFFFAOYSA-N
Associated Targets(Human) 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: 465.97Molecular Weight (Monoisotopic): 465.1026AlogP: 4.75#Rotatable Bonds: 6Polar Surface Area: 80.21Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.09CX Basic pKa: 2.67CX LogP: 5.45CX LogD: 5.45Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.28Np Likeness Score: -1.83
References 1. Kumari S, Chowdhury J, Sikka M, Verma P, Jha P, Mishra AK, Saluja D, Chopra M.. (2017) Identification of potent cholecystokinin-B receptor antagonists: synthesis, molecular modeling and anti-cancer activity against pancreatic cancer cells., 8 (7): [PMID:30108868 ] [10.1039/C7MD00171A ]