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

ID: ALA4516637

Chembl Id: CHEMBL4516637

PubChem CID: 16065357

Max Phase: Preclinical

Molecular Formula: C12H6N4O

Molecular Weight: 222.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1nc2c(nc1N)-c1ccccc1C2=O

Standard InChI:  InChI=1S/C12H6N4O/c13-5-8-12(14)16-9-6-3-1-2-4-7(6)11(17)10(9)15-8/h1-4H,(H2,14,16)

Standard InChI Key:  RCHPGNATOYICNX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4516637

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

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: 222.21

Molecular Weight (Monoisotopic): 222.0542

AlogP: 1.14

#Rotatable Bonds: ┄

Polar Surface Area: 92.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.62

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