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ID: ALA2348735
Max Phase: Preclinical
Molecular Formula: C10H9N3O
Molecular Weight: 187.20
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Nc1cc(-c2ccccc2)c(=O)[nH]n1
Standard InChI: InChI=1S/C10H9N3O/c11-9-6-8(10(14)13-12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12)(H,13,14)
Standard InChI Key: YJGAKEQOUFXKBO-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: 187.20Molecular Weight (Monoisotopic): 187.0746AlogP: 1.02#Rotatable Bonds: 1Polar Surface Area: 71.77Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 10.09CX Basic pKa: 3.17CX LogP: 0.52CX LogD: 0.52Aromatic Rings: 2Heavy Atoms: 14QED Weighted: 0.70Np Likeness Score: -0.50
References 1. Elagawany M, Ibrahim MA, Ali Ahmed HE, El-Etrawy ASh, Ghiaty A, Abdel-Samii ZK, El-Feky SA, Bajorath J.. (2013) Design, synthesis, and molecular modelling of pyridazinone and phthalazinone derivatives as protein kinases inhibitors., 23 (7): [PMID:23453843 ] [10.1016/j.bmcl.2013.02.027 ]
