ID: ALA4174068

Max Phase: Preclinical

Molecular Formula: C15H11KN4O2

Molecular Weight: 280.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cccc(Nc2nc3ccccc3nc2C(=O)[O-])c1.[K+]

Standard InChI:  InChI=1S/C15H12N4O2.K/c16-9-4-3-5-10(8-9)17-14-13(15(20)21)18-11-6-1-2-7-12(11)19-14;/h1-8H,16H2,(H,17,19)(H,20,21);/q;+1/p-1

Standard InChI Key:  CUEALKAWATXLFP-UHFFFAOYSA-M

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

Properties

Molecular Weight: 280.29

Molecular Weight (Monoisotopic): 280.0960

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 101.13

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.38

CX Basic pKa: 4.58

CX LogP: 2.54

CX LogD: 0.46

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -0.92

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