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ID: ALA4578017
Max Phase: Preclinical
Molecular Formula: C22H16ClN3O3
Molecular Weight: 405.84
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: O=C(COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)Nc1cccc(Cl)c1
Standard InChI: InChI=1S/C22H16ClN3O3/c23-15-4-3-5-16(12-15)24-20(27)13-29-17-10-8-14(9-11-17)21-25-19-7-2-1-6-18(19)22(28)26-21/h1-12H,13H2,(H,24,27)(H,25,26,28)
Standard InChI Key: MDHSFSUMZBWHRU-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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
Properties Molecular Weight: 405.84Molecular Weight (Monoisotopic): 405.0880AlogP: 4.26#Rotatable Bonds: 5Polar Surface Area: 84.08Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.98CX Basic pKa: 4.65CX LogP: 3.99CX LogD: 3.90Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.52Np Likeness Score: -1.68
References 1. Sonawane V, Mohd Siddique MU, Jadav SS, Sinha BN, Jayaprakash V, Chaudhuri B.. (2019) Cink4T, a quinazolinone-based dual inhibitor of Cdk4 and tubulin polymerization, identified via ligand-based virtual screening, for efficient anticancer therapy., 165 [PMID:30665142 ] [10.1016/j.ejmech.2019.01.011 ]
