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3-[[2-[(E)-2-(3-nitrophenyl)vinyl]quinazolin-4-yl]amino]phenol ID: ALA4437669
Chembl Id: CHEMBL4437669
PubChem CID: 155512752
Max Phase: Preclinical
Molecular Formula: C22H16N4O3
Molecular Weight: 384.40
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=[N+]([O-])c1cccc(/C=C/c2nc(Nc3cccc(O)c3)c3ccccc3n2)c1
Standard InChI: InChI=1S/C22H16N4O3/c27-18-8-4-6-16(14-18)23-22-19-9-1-2-10-20(19)24-21(25-22)12-11-15-5-3-7-17(13-15)26(28)29/h1-14,27H,(H,23,24,25)/b12-11+
Standard InChI Key: WKCFYOHIHUZMEB-VAWYXSNFSA-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: 384.40Molecular Weight (Monoisotopic): 384.1222AlogP: 5.16#Rotatable Bonds: 5Polar Surface Area: 101.18Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.67CX Basic pKa: 4.23CX LogP: 6.15CX LogD: 6.14Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.36Np Likeness Score: -0.99
References 1. Mularski J, Malarz K, Pacholczyk M, Musiol R.. (2019) The p53 stabilizing agent CP-31398 and multi-kinase inhibitors. Designing, synthesizing and screening of styrylquinazoline series., 163 [PMID:30562697 ] [10.1016/j.ejmech.2018.12.012 ]
