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SID26664832 ID: ALA3193251
Chembl Id: CHEMBL3193251
PubChem CID: 764939
Max Phase: Preclinical
Molecular Formula: C13H10N2O3
Molecular Weight: 242.23
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)/C=C/C(=O)Nc1cccc2cccnc12
Standard InChI: InChI=1S/C13H10N2O3/c16-11(6-7-12(17)18)15-10-5-1-3-9-4-2-8-14-13(9)10/h1-8H,(H,15,16)(H,17,18)/b7-6+
Standard InChI Key: VAEDJJPDTRPPQL-VOTSOKGWSA-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
Calculated Properties Molecular Weight: 242.23Molecular Weight (Monoisotopic): 242.0691AlogP: 1.81#Rotatable Bonds: 3Polar Surface Area: 79.29Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.76CX Basic pKa: 3.97CX LogP: 0.76CX LogD: -1.86Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.80Np Likeness Score: -0.96
References 1. PubChem BioAssay data set, 2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V, [10.6019/CHEMBL4296182 ]
