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ID: ALA2334293
Max Phase: Preclinical
Molecular Formula: C19H16ClN5O
Molecular Weight: 365.82
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: N[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
Standard InChI: InChI=1S/C19H16ClN5O/c20-14-4-1-11(2-5-14)7-16(21)18-24-17-6-3-12(13-9-22-23-10-13)8-15(17)19(26)25-18/h1-6,8-10,16H,7,21H2,(H,22,23)(H,24,25,26)/t16-/m0/s1
Standard InChI Key: XOXMVRWFWDMQLD-INIZCTEOSA-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: 365.82Molecular Weight (Monoisotopic): 365.1043AlogP: 3.21#Rotatable Bonds: 4Polar Surface Area: 100.45Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.65CX Basic pKa: 7.95CX LogP: 2.48CX LogD: 1.93Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.52Np Likeness Score: -1.24
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 ]
