SID24822855

ID: ALA1606631

PubChem CID: 4031040

Max Phase: Preclinical

Molecular Formula: C14H11N3O5

Molecular Weight: 301.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C14H11N3O5/c1-9-8-11(4-7-13(9)17(21)22)15-14(18)10-2-5-12(6-3-10)16(19)20/h2-8H,1H3,(H,15,18)

Standard InChI Key:  XKHIRIOAJTWPCC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.6474    1.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    5.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    5.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -2.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -2.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    1.8075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    5.1075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    3.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    3.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2  7  1  0
  3  7  2  0
  4  8  1  0
  5  8  2  0
  6 10  1  0
  6 13  1  0
  7  9  1  0
  8 17  1  0
  9 11  1  0
  9 15  2  0
 10 14  1  0
 10 16  2  0
 11 14  2  0
 11 22  1  0
 12 13  1  0
 12 18  2  0
 12 19  1  0
 15 16  1  0
 17 20  2  0
 17 21  1  0
 18 20  1  0
 19 21  2  0
M  CHG  4   2  -1   4  -1   7   1   8   1
M  END

Alternative Forms

1. Parent:

   

   ALA1606631

   N-(3-methyl-4-nitrophenyl)-4-nitrobenzamide

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: 301.26

Molecular Weight (Monoisotopic): 301.0699

AlogP: 3.06

#Rotatable Bonds: 4

Polar Surface Area: 115.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.19

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays