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ID: ALA3219063
Max Phase: Preclinical
Molecular Formula: C19H15N3O3
Molecular Weight: 333.35
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc2[nH]c(-c3cc(O)cc(O)c3)c(-c3ccncc3)c2n1
Standard InChI: InChI=1S/C19H15N3O3/c1-25-16-3-2-15-19(22-16)17(11-4-6-20-7-5-11)18(21-15)12-8-13(23)10-14(24)9-12/h2-10,21,23-24H,1H3
Standard InChI Key: DAFIALGILPWCBE-UHFFFAOYSA-N
Associated Targets(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: 333.35Molecular Weight (Monoisotopic): 333.1113AlogP: 3.71#Rotatable Bonds: 3Polar Surface Area: 91.26Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.99CX Basic pKa: 4.24CX LogP: 3.07CX LogD: 3.06Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.53Np Likeness Score: -0.19
References 1. Pin F, Buron F, Saab F, Colliandre L, Bourg S, Schoentgen F, Le Guevel R, Guillouzo C, Routier S. (2011) Synthesis and biological evaluation of 2,3-bis(het)aryl-4-azaindole derivatives as protein kinase inhibitors, 2 (9): [10.1039/C1MD00141H ]
