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ID: ALA2333882
Max Phase: Preclinical
Molecular Formula: C22H21ClN6O2
Molecular Weight: 436.90
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CN(C)CC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
Standard InChI: InChI=1S/C22H21ClN6O2/c1-29(2)12-19(30)27-20(13-3-6-16(23)7-4-13)21-26-18-8-5-14(15-10-24-25-11-15)9-17(18)22(31)28-21/h3-11,20H,12H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,31)
Standard InChI Key: FZNNDHNMIKEKCK-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: 436.90Molecular Weight (Monoisotopic): 436.1415AlogP: 2.73#Rotatable Bonds: 6Polar Surface Area: 106.77Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.49CX Basic pKa: 7.50CX LogP: 1.92CX LogD: 1.70Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.43Np Likeness Score: -1.66
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 ]
