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ID: ALA2333884
Max Phase: Preclinical
Molecular Formula: C26H21ClN6O2
Molecular Weight: 484.95
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: NCc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
Standard InChI: InChI=1S/C26H21ClN6O2/c27-20-8-5-16(6-9-20)23(32-25(34)17-3-1-15(12-28)2-4-17)24-31-22-10-7-18(19-13-29-30-14-19)11-21(22)26(35)33-24/h1-11,13-14,23H,12,28H2,(H,29,30)(H,32,34)(H,31,33,35)
Standard InChI Key: WZZSMRPQWMDPQL-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
Properties Molecular Weight: 484.95Molecular Weight (Monoisotopic): 484.1415AlogP: 3.94#Rotatable Bonds: 6Polar Surface Area: 129.55Molecular Species: BASEHBA: 5HBD: 4#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 5#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.66CX Basic pKa: 9.00CX LogP: 2.67CX LogD: 1.41Aromatic Rings: 5Heavy Atoms: 35QED Weighted: 0.29Np Likeness Score: -1.33
References 1. Chowdhury S, Chen YT, Fang X, Grant W, Pocas J, Cameron MD, Ruiz C, Lin L, Park H, Schröter T, Bannister TD, Lograsso PV, Feng Y.. (2013) Amino acid derived quinazolines as Rock/PKA inhibitors., 23 (6): [PMID:23416002 ] [10.1016/j.bmcl.2013.01.109 ]
