SID24806041

ID: ALA1299907

Cas Number: 141945-62-2

PubChem CID: 779355

Max Phase: Preclinical

Molecular Formula: C16H12N2O4

Molecular Weight: 296.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c([N+](=O)[O-])c(Oc2ccccc2)c2ccccc21

Standard InChI:  InChI=1S/C16H12N2O4/c1-17-13-10-6-5-9-12(13)15(14(16(17)19)18(20)21)22-11-7-3-2-4-8-11/h2-10H,1H3

Standard InChI Key:  QGTKOIGMIQIIBA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.4827   -1.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261   -0.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -1.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    0.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -0.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 14  1  0
  2 11  2  0
  3  6  1  0
  4  6  2  0
  5 10  1  0
  5 11  1  0
  5 16  1  0
  6  9  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 12  2  0
  9 11  1  0
 10 13  2  0
 12 15  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 17  2  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  CHG  2   3  -1   6   1
M  END

Alternative Forms

1. Parent:

   

   ALA1299907

   1-Methyl-3-nitro-4-phenoxyquinolin-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: 296.28

Molecular Weight (Monoisotopic): 296.0797

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 74.37

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.55

Np Likeness Score: -0.59

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays