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3-[(1,1'-Biphenyl]-4-yl)benzo[c]isoxazole-5-carboxylic Acid ID: ALA5190343
Chembl Id: CHEMBL5190343
PubChem CID: 164887496
Max Phase: Preclinical
Molecular Formula: C20H13NO3
Molecular Weight: 315.33
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
Standard InChI: InChI=1S/C20H13NO3/c22-20(23)16-10-11-18-17(12-16)19(24-21-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,22,23)
Standard InChI Key: FGCSKRKOSIKUGT-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 315.33Molecular Weight (Monoisotopic): 315.0895AlogP: 4.86#Rotatable Bonds: 3Polar Surface Area: 63.33Molecular Species: ACIDHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.62CX Basic pKa: ┄CX LogP: 4.59CX LogD: 1.25Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.59Np Likeness Score: -0.66
References 1. Zhou Y, Mukherjee S, Huang D, Chakraborty M, Gu C, Zong G, Stashko MA, Pearce KH, Shears SB, Chakraborty A, Wang H, Wang X.. (2022) Development of Novel IP6K Inhibitors for the Treatment of Obesity and Obesity-Induced Metabolic Dysfunctions., 65 (9.0): [PMID:35467861 ] [10.1021/acs.jmedchem.2c00220 ]
