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3-(4-(2-Oxopyrrolidin-1-yl)phenyl)benzo[c]isoxazole-5-carboxylic Acid ID: ALA5188320
Chembl Id: CHEMBL5188320
PubChem CID: 168279708
Max Phase: Preclinical
Molecular Formula: C18H14N2O4
Molecular Weight: 322.32
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc2noc(-c3ccc(N4CCCC4=O)cc3)c2c1
Standard InChI: InChI=1S/C18H14N2O4/c21-16-2-1-9-20(16)13-6-3-11(4-7-13)17-14-10-12(18(22)23)5-8-15(14)19-24-17/h3-8,10H,1-2,9H2,(H,22,23)
Standard InChI Key: BLBCBVKPMLXTDM-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 322.32Molecular Weight (Monoisotopic): 322.0954AlogP: 3.32#Rotatable Bonds: 3Polar Surface Area: 83.64Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.62CX Basic pKa: ┄CX LogP: 2.27CX LogD: -1.07Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.80Np Likeness Score: -1.17
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 ]