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

ID: ALA5185229

Chembl Id: CHEMBL5185229

PubChem CID: 168280639

Max Phase: Preclinical

Molecular Formula: C19H12N4O4

Molecular Weight: 360.33

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2noc(-c3ccc(NC(=O)c4ccncn4)cc3)c2c1

Standard InChI:  InChI=1S/C19H12N4O4/c24-18(16-7-8-20-10-21-16)22-13-4-1-11(2-5-13)17-14-9-12(19(25)26)3-6-15(14)23-27-17/h1-10H,(H,22,24)(H,25,26)

Standard InChI Key:  IMAVBGNRTBOZAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5185229

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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: 360.33

Molecular Weight (Monoisotopic): 360.0859

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 118.21

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.62

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: -0.84

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.39

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