9H-indeno[1,2-b]thieno[3,4-e]pyrazin-9-one

ID: ALA4475348

PubChem CID: 155537388

Max Phase: Preclinical

Molecular Formula: C13H6N2OS

Molecular Weight: 238.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2-c2nc3cscc3nc21

Standard InChI:  InChI=1S/C13H6N2OS/c16-13-8-4-2-1-3-7(8)11-12(13)15-10-6-17-5-9(10)14-11/h1-6H

Standard InChI Key:  QZOKHPZJELANJQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 20  0  0  0  0  0  0  0  0999 V2000
   33.0834   -3.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0834   -2.0141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7887   -2.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7931   -3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5684   -3.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0431   -2.8268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.5611   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3781   -3.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3781   -2.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6010   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6009   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1247   -2.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3154   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9812   -3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4625   -4.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2701   -4.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3472   -1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  2  2  0
  8  1  2  0
  1  4  1  0
  3  2  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 11  8  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475348

   ---

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: 238.27

Molecular Weight (Monoisotopic): 238.0201

AlogP: 2.90

#Rotatable Bonds: ┄

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.47

Np Likeness Score: -0.27

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