6,7,8,9-Tetrahydro-11H-indeno[1,2-b]quinoxalin-11-one

ID: ALA4524839

PubChem CID: 58823891

Max Phase: Preclinical

Molecular Formula: C15H12N2O

Molecular Weight: 236.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2-c2nc3c(nc21)CCCC3

Standard InChI:  InChI=1S/C15H12N2O/c18-15-10-6-2-1-5-9(10)13-14(15)17-12-8-4-3-7-11(12)16-13/h1-2,5-6H,3-4,7-8H2

Standard InChI Key:  IEDHZIWDQFAZJQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
   39.4517   -3.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.4517   -2.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7464   -3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7465   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9693   -2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9692   -3.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4930   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6837   -3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3495   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8308   -4.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6384   -4.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7155   -1.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1565   -2.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1614   -3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8675   -3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5690   -3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5601   -2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8536   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0
  3  1  2  0
  1 14  1  0
 13  2  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  3  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524839

   6,7,8,9-Tetrahydroindeno[1,2-b]quinoxalin-11-one

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: 236.27

Molecular Weight (Monoisotopic): 236.0950

AlogP: 2.57

#Rotatable Bonds: ┄

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.60

Np Likeness Score: -0.04

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]

Source

Source(1):

• Scientific Literature