3-((2-Hydroxyphenyl)amino)quinoxaline-2-carboxylic acid

ID: ALA4166554

Chembl Id: CHEMBL4166554

PubChem CID: 145953574

Max Phase: Preclinical

Molecular Formula: C15H11N3O3

Molecular Weight: 281.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1nc2ccccc2nc1Nc1ccccc1O

Standard InChI:  InChI=1S/C15H11N3O3/c19-12-8-4-3-7-11(12)18-14-13(15(20)21)16-9-5-1-2-6-10(9)17-14/h1-8,19H,(H,17,18)(H,20,21)

Standard InChI Key:  XVRFKJJGGJBRMI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4166554

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 281.27

Molecular Weight (Monoisotopic): 281.0800

AlogP: 2.78

#Rotatable Bonds: 3

Polar Surface Area: 95.34

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.41

CX Basic pKa: 3.62

CX LogP: 4.37

CX LogD: 0.93

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -0.72

References

1. Oyallon B, Brachet-Botineau M, Logé C, Bonnet P, Souab M, Robert T, Ruchaud S, Bach S, Berthelot P, Gouilleux F, Viaud-Massuard MC, Denevault-Sabourin C..  (2018)  Structure-based design of novel quinoxaline-2-carboxylic acids and analogues as Pim-1 inhibitors.,  154  [PMID:29778892] [10.1016/j.ejmech.2018.04.056]

Source

Source(1):

• Scientific Literature