SID26662772

ID: ALA1465945

PubChem CID: 769909

Max Phase: Preclinical

Molecular Formula: C17H12N4O3

Molecular Weight: 320.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c([N+](=O)[O-])c(-n2cnc3ccccc32)c2ccccc21

Standard InChI:  InChI=1S/C17H12N4O3/c1-19-13-8-4-2-6-11(13)15(16(17(19)22)21(23)24)20-10-18-12-7-3-5-9-14(12)20/h2-10H,1H3

Standard InChI Key:  SLLKJHBUGBFIIC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.6073    0.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -2.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    0.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.3669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -3.0449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0
  2  6  1  0
  3  6  2  0
  4  8  1  0
  4 13  1  0
  4 15  1  0
  5 11  1  0
  5 12  1  0
  5 21  1  0
  6  9  1  0
  7 14  1  0
  7 15  2  0
  8  9  2  0
  8 10  1  0
  9 12  1  0
 10 11  1  0
 10 16  2  0
 11 17  2  0
 13 14  1  0
 13 18  2  0
 14 19  2  0
 16 20  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 20 22  2  0
 23 24  2  0
M  CHG  2   2  -1   6   1
M  END

Alternative Forms

1. Parent:

   

   ALA1465945

   4-(Benzimidazol-1-yl)-1-methyl-3-nitroquinolin-2-one

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: 320.31

Molecular Weight (Monoisotopic): 320.0909

AlogP: 2.79

#Rotatable Bonds: 2

Polar Surface Area: 82.96

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.81

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.42

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays