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4-(4-phenyl-1H-1,2,3-triazol-1-yl)benzoic acid ID: ALA4476504
Chembl Id: CHEMBL4476504
PubChem CID: 82369673
Max Phase: Preclinical
Molecular Formula: C15H11N3O2
Molecular Weight: 265.27
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C15H11N3O2/c19-15(20)12-6-8-13(9-7-12)18-10-14(16-17-18)11-4-2-1-3-5-11/h1-10H,(H,19,20)
Standard InChI Key: UEJIGEURQXSXJD-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 265.27Molecular Weight (Monoisotopic): 265.0851AlogP: 2.63#Rotatable Bonds: 3Polar Surface Area: 68.01Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.52CX Basic pKa: ┄CX LogP: 3.37CX LogD: 0.57Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.79Np Likeness Score: -1.53
References 1. Kirsch P, Jakob V, Oberhausen K, Stein SC, Cucarro I, Schulz TF, Empting M.. (2019) Fragment-Based Discovery of a Qualified Hit Targeting the Latency-Associated Nuclear Antigen of the Oncogenic Kaposi's Sarcoma-Associated Herpesvirus/Human Herpesvirus 8., 62 (8): [PMID:30888817 ] [10.1021/acs.jmedchem.8b01827 ]