SID104223814

ID: ALA3189035

PubChem CID: 25269391

Max Phase: Preclinical

Molecular Formula: C9H3ClN4O4

Molecular Weight: 266.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)no[n+]1[O-]

Standard InChI:  InChI=1S/C9H3ClN4O4/c10-6-2-1-5(3-7(6)13(15)16)9-8(4-11)14(17)18-12-9/h1-3H

Standard InChI Key:  NOAVSLKNBVQFCA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    4.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    0.5008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    4.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    2.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    1.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  2  6  1  0
  2  7  1  0
  3  6  1  0
  4  8  1  0
  5  8  2  0
  6 12  2  0
  7 10  2  0
  8 13  1  0
  9 18  3  0
 10 11  1  0
 10 12  1  0
 11 14  2  0
 11 16  1  0
 12 18  1  0
 13 14  1  0
 13 15  2  0
 15 17  1  0
 16 17  2  0
M  CHG  4   3  -1   4  -1   6   1   8   1
M  END

Alternative Forms

1. Parent:

   

   ALA3189035

   4-(4-Chloro-3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

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: 266.60

Molecular Weight (Monoisotopic): 265.9843

AlogP: 1.41

#Rotatable Bonds: 2

Polar Surface Area: 119.90

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.46

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays