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

Alternative Forms

Associated Targets(non-human)

ORF 73 (309 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 265.27Molecular Weight (Monoisotopic): 265.0851AlogP: 2.63#Rotatable Bonds: 3
Polar 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: 0.57
Aromatic 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]

Source