7-Nitro-2,3-dioxo-2,3-dihydro-quinoxaline-6-carbonitrile

ID: ALA9790

PubChem CID: 5353536

Max Phase: Preclinical

Molecular Formula: C9H2N4O4

Molecular Weight: 230.14

Molecule Type: Small molecule

Names and Identifiers

Synonyms: CNQX | CHEMBL9790|7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile|CNI|SCHEMBL159009|IAWXTSMHXFRLQR-UHFFFAOYSA-N|BDBM50185321|PD119711

Canonical SMILES:  N#Cc1cc2c(cc1[N+](=O)[O-])=NC(=O)C(=O)N=2

Standard InChI:  InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H

Standard InChI Key:  IAWXTSMHXFRLQR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.8895   -0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    0.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -0.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -0.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -1.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.2616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  8  2  0
  1 11  1  0
  2  9  2  0
  2 10  1  0
  3  4  1  0
  3  5  1  0
  3 11  2  0
  4  6  1  0
  4 10  2  0
  5 12  2  0
  6  7  2  0
 12  7  1  0
 16  7  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 17  3  0
M  CHG  2  13   1  15  -1
M  END

Alternative Forms

1. Parent:

   

   ALA9790

   7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile

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: 230.14

Molecular Weight (Monoisotopic): 230.0076

AlogP: -1.23

#Rotatable Bonds: 1

Polar Surface Area: 125.79

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.38

CX LogD: -0.38

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.34

Np Likeness Score: -0.74

References

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Source

Source(2):

• Scientific Literature
• SARS-CoV-2 Screening Data 2020-21