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4-(2-(5-(4-bromophenyl)-1-phenyl-1H-pyrazol-3-yl)phenoxy)butanoic acid ID: ALA2334250
Chembl Id: CHEMBL2334250
PubChem CID: 71567250
Max Phase: Preclinical
Molecular Formula: C25H21BrN2O3
Molecular Weight: 477.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CCCOc1ccccc1-c1cc(-c2ccc(Br)cc2)n(-c2ccccc2)n1
Standard InChI: InChI=1S/C25H21BrN2O3/c26-19-14-12-18(13-15-19)23-17-22(27-28(23)20-7-2-1-3-8-20)21-9-4-5-10-24(21)31-16-6-11-25(29)30/h1-5,7-10,12-15,17H,6,11,16H2,(H,29,30)
Standard InChI Key: IVNQICCRMDXWME-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
Calculated Properties Molecular Weight: 477.36Molecular Weight (Monoisotopic): 476.0736AlogP: 6.21#Rotatable Bonds: 8Polar Surface Area: 64.35Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.25CX Basic pKa: 1.23CX LogP: 6.27CX LogD: 3.27Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.31Np Likeness Score: -0.95
References 1. Beniyama Y, Matsuno K, Miyachi H.. (2013) Structure-guided design, synthesis and in vitro evaluation of a series of pyrazole-based fatty acid binding protein (FABP) 3 ligands., 23 (6): [PMID:23395658 ] [10.1016/j.bmcl.2013.01.054 ]