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ID: ALA2333898
Max Phase: Preclinical
Molecular Formula: C21H18ClN5O
Molecular Weight: 391.86
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=c1[nH]c([C@@H]2CNC[C@H]2c2ccc(Cl)cc2)nc2ccc(-c3cn[nH]c3)cc12
Standard InChI: InChI=1S/C21H18ClN5O/c22-15-4-1-12(2-5-15)17-10-23-11-18(17)20-26-19-6-3-13(14-8-24-25-9-14)7-16(19)21(28)27-20/h1-9,17-18,23H,10-11H2,(H,24,25)(H,26,27,28)/t17-,18+/m0/s1
Standard InChI Key: ZJEWXEAMZOTZGE-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: 391.86Molecular Weight (Monoisotopic): 391.1200AlogP: 3.44#Rotatable Bonds: 3Polar Surface Area: 86.46Molecular Species: BASEHBA: 4HBD: 3#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.62CX Basic pKa: 10.73CX LogP: 1.77CX LogD: -0.12Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.50Np Likeness Score: -0.98
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 ]
