9-oxo-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile

ID: ALA4569978

Cas Number: 40114-84-9

PubChem CID: 292929

Product Number: O697203, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H4N4O

Molecular Weight: 232.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1nc2c(nc1C#N)-c1ccccc1C2=O

Standard InChI:  InChI=1S/C13H4N4O/c14-5-9-10(6-15)17-12-11(16-9)7-3-1-2-4-8(7)13(12)18/h1-4H

Standard InChI Key:  HUWWIHVYVDAXCT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   23.2234   -8.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2234   -7.0576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9287   -7.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9332   -8.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5182   -8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5182   -7.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7410   -7.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7410   -8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2648   -7.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4554   -7.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1213   -8.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6025   -9.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4102   -9.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4872   -6.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6365   -7.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3443   -6.6534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6416   -8.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3501   -9.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  2  0
  5  1  2  0
  1  4  1  0
  3  2  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  2  0
  3 15  1  0
 15 16  3  0
  4 17  1  0
 17 18  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569978

   9-Oxo-9H-indeno[1，2-b]pyrazine-2，3-dicarbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 232.20

Molecular Weight (Monoisotopic): 232.0385

AlogP: 1.43

#Rotatable Bonds: ┄

Polar Surface Area: 90.43

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.58

Np Likeness Score: -0.51

References

1. Wu X, Li X, Li Z, Yu Y, You Q, Zhang X..  (2018)  Discovery of Nonquinone Substrates for NAD(P)H: Quinone Oxidoreductase 1 (NQO1) as Effective Intracellular ROS Generators for the Treatment of Drug-Resistant Non-Small-Cell Lung Cancer.,  61  (24): [PMID:30508483] [10.1021/acs.jmedchem.8b01424]

2. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature