The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
ID: ALA2334288
Max Phase: Preclinical
Molecular Formula: C19H17N5O2
Molecular Weight: 347.38
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(C(N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
Standard InChI: InChI=1S/C19H17N5O2/c1-26-14-5-2-11(3-6-14)17(20)18-23-16-7-4-12(13-9-21-22-10-13)8-15(16)19(25)24-18/h2-10,17H,20H2,1H3,(H,21,22)(H,23,24,25)
Standard InChI Key: XEXJRQIFMJLDKP-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: 347.38Molecular Weight (Monoisotopic): 347.1382AlogP: 2.37#Rotatable Bonds: 4Polar Surface Area: 109.68Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.51CX Basic pKa: 7.17CX LogP: 1.58CX LogD: 1.37Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.52Np Likeness Score: -1.02
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 ]
