SID47194359

ID: ALA1794081

PubChem CID: 4542191

Max Phase: Preclinical

Molecular Formula: C15H7NO6

Molecular Weight: 297.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)12-10(16(21)22)6-5-9(11(12)13)15(19)20/h1-6H,(H,19,20)

Standard InChI Key:  GIWPTIALDGRHLG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.7807    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0
  2 11  2  0
  3  7  1  0
  4  7  2  0
  5 18  2  0
  6 18  1  0
  7 14  1  0
  8  9  2  0
  8 10  1  0
  8 14  1  0
  9 11  1  0
  9 15  1  0
 10 12  1  0
 11 13  1  0
 12 13  1  0
 12 19  2  0
 13 20  2  0
 14 16  2  0
 15 17  2  0
 15 18  1  0
 16 17  1  0
 19 21  1  0
 20 22  1  0
 21 22  2  0
M  CHG  2   3  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA1794081

   4-Nitro-9,10-dioxo-9,10-dihydroanthracene-1-carboxylic acid

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: 297.22

Molecular Weight (Monoisotopic): 297.0273

AlogP: 2.07

#Rotatable Bonds: 2

Polar Surface Area: 114.58

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.36

CX Basic pKa: ┄

CX LogP: 2.52

CX LogD: -1.00

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -0.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays