1-Methyl-1H-pyrido[2,3-b]quinoxalin-2-one

ID: ALA165979

PubChem CID: 44377812

Max Phase: Preclinical

Molecular Formula: C12H9N3O

Molecular Weight: 211.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)ccc2nc3ccccc3nc21

Standard InChI:  InChI=1S/C12H9N3O/c1-15-11(16)7-6-10-12(15)14-9-5-3-2-4-8(9)13-10/h2-7H,1H3

Standard InChI Key:  FRXPJESUSQSMPO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    5.0667   -4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -5.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -5.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -3.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -3.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -5.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -5.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  2  1  0
  6  4  2  0
  7  8  2  0
  8  4  1  0
  9  3  1  0
 10  6  1  0
 11  5  2  0
 12  2  1  0
 13  9  2  0
 14 10  2  0
 15 14  1  0
 16 13  1  0
  7  5  1  0
 10  9  1  0
 15 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA165979

   1-Methylpyrido[3,2-b]quinoxalin-2-one

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: 211.22

Molecular Weight (Monoisotopic): 211.0746

AlogP: 1.48

#Rotatable Bonds: ┄

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.53

CX LogP: 1.62

CX LogD: 1.62

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.53

Np Likeness Score: -0.77

References

1. Glazer EA, Chappel LR..  (1982)  Pyridoquinoxaline N-oxides. 1. A new class of antitrichomonal agents.,  25  (7): [PMID:7108893] [10.1021/jm00349a603]

Source

Source(1):

• Scientific Literature