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ID: ALA2333896
Max Phase: Preclinical
Molecular Formula: C19H16ClN5O2
Molecular Weight: 381.82
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C(N)c3cccc(Cl)c3)nc12
Standard InChI: InChI=1S/C19H16ClN5O2/c1-27-15-7-11(12-8-22-23-9-12)6-14-17(15)24-18(25-19(14)26)16(21)10-3-2-4-13(20)5-10/h2-9,16H,21H2,1H3,(H,22,23)(H,24,25,26)
Standard InChI Key: GVOJSDSHNFLVIW-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: 381.82Molecular Weight (Monoisotopic): 381.0993AlogP: 3.02#Rotatable Bonds: 4Polar Surface Area: 109.68Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.40CX Basic pKa: 7.07CX LogP: 2.18CX LogD: 2.01Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.50Np Likeness Score: -1.03
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 ]
