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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

Alternative Forms

  1. Parent:

    ALA5188320

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Associated Targets(Human)

IP6K1 Tbio Inositol hexakisphosphate kinase 1 (80 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IP6K2 Tbio Inositol hexakisphosphate kinase 2 (79 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IP6K3 Tbio Inositol hexakisphosphate kinase 3 (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Calculated Properties

Molecular Weight: 322.32Molecular Weight (Monoisotopic): 322.0954AlogP: 3.32#Rotatable Bonds: 3
Polar 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: -1.07
Aromatic 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]

Source