3-(4-(6-Oxopiperidine-3-carboxamido)phenyl)benzo[c]isoxazole-5-carboxylic Acid

ID: ALA5178548

Chembl Id: CHEMBL5178548

PubChem CID: 168276666

Max Phase: Preclinical

Molecular Formula: C20H17N3O5

Molecular Weight: 379.37

Names and Identifiers

Canonical SMILES:  O=C1CCC(C(=O)Nc2ccc(-c3onc4ccc(C(=O)O)cc34)cc2)CN1

Standard InChI:  InChI=1S/C20H17N3O5/c24-17-8-4-13(10-21-17)19(25)22-14-5-1-11(2-6-14)18-15-9-12(20(26)27)3-7-16(15)23-28-18/h1-3,5-7,9,13H,4,8,10H2,(H,21,24)(H,22,25)(H,26,27)

Standard InChI Key:  RGPILQZRDRJTRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178548

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 379.37

Molecular Weight (Monoisotopic): 379.1168

AlogP: 2.66

#Rotatable Bonds: 4

Polar Surface Area: 121.53

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.62

CX Basic pKa: ┄

CX LogP: 1.64

CX LogD: -1.69

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -1.04

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

Source(1):

• Scientific Literature