SID17414082

ID: ALA3208275

PubChem CID: 872086

Max Phase: Preclinical

Molecular Formula: C13H10N2O4

Molecular Weight: 258.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(/N=C/C=C(/O)c2ccco2)c1

Standard InChI:  InChI=1S/C13H10N2O4/c16-12(13-5-2-8-19-13)6-7-14-10-3-1-4-11(9-10)15(17)18/h1-9,16H/b12-6+,14-7+

Standard InChI Key:  QVXQPBAHPIMYGR-XYRFXFQBSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.3273   -7.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4323   -0.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852   -2.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3903   -1.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -1.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -5.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445   -6.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 18  1  0
  2 10  1  0
  3  5  1  0
  4  5  2  0
  5  7  1  0
  6  9  1  0
  6 17  2  0
  7 11  2  0
  7 12  1  0
  8 10  1  0
  8 14  2  0
  9 11  1  0
  9 13  2  0
 10 15  2  0
 12 16  2  0
 13 16  1  0
 14 19  1  0
 15 17  1  0
 18 19  2  0
M  CHG  2   3  -1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA3208275

   Cambridge id 5563818

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: 258.23

Molecular Weight (Monoisotopic): 258.0641

AlogP: 3.49

#Rotatable Bonds: 4

Polar Surface Area: 88.87

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.98

CX Basic pKa: 2.71

CX LogP: 2.39

CX LogD: 0.10

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.39

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays