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ID: ALA2334292
Max Phase: Preclinical
Molecular Formula: C21H19N5O
Molecular Weight: 357.42
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=c1[nH]c([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
Standard InChI: InChI=1S/C21H19N5O/c27-21-16-8-14(15-9-23-24-10-15)6-7-19(16)25-20(26-21)18-12-22-11-17(18)13-4-2-1-3-5-13/h1-10,17-18,22H,11-12H2,(H,23,24)(H,25,26,27)/t17-,18+/m0/s1
Standard InChI Key: CJDWZZDGEKRVQD-ZWKOTPCHSA-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: 357.42Molecular Weight (Monoisotopic): 357.1590AlogP: 2.78#Rotatable Bonds: 3Polar Surface Area: 86.46Molecular Species: BASEHBA: 4HBD: 3#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.63CX Basic pKa: 10.76CX LogP: 1.15CX LogD: -0.74Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.53Np Likeness Score: -0.83
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 ]
