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ID: ALA2333909
Max Phase: Preclinical
Molecular Formula: C20H19N5O2
Molecular Weight: 361.40
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(C[C@H](N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
Standard InChI: InChI=1S/C20H19N5O2/c1-27-15-5-2-12(3-6-15)8-17(21)19-24-18-7-4-13(14-10-22-23-11-14)9-16(18)20(26)25-19/h2-7,9-11,17H,8,21H2,1H3,(H,22,23)(H,24,25,26)/t17-/m0/s1
Standard InChI Key: IFSJHRROANUFFS-KRWDZBQOSA-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: 361.40Molecular Weight (Monoisotopic): 361.1539AlogP: 2.56#Rotatable Bonds: 5Polar Surface Area: 109.68Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.65CX Basic pKa: 7.98CX LogP: 1.71CX LogD: 1.14Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.51Np Likeness Score: -1.00
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 ]
