SID26670571

ID: ALA1972037

PubChem CID: 135614526

Max Phase: Preclinical

Molecular Formula: C13H12N4O7S

Molecular Weight: 368.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2O)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C13H12N4O7S/c14-25(23,24)8-2-3-9(10(5-8)17(21)22)16-15-6-7-1-4-11(18)13(20)12(7)19/h1-6,16,18-20H,(H2,14,23,24)/b15-6+

Standard InChI Key:  SEGFKUBWJSDYPU-GIDUJCDVSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.3631    4.5097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    4.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    2.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    1.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -1.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -1.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    2.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    1.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    4.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    3.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1 12  1  0
  1 13  1  0
  4  9  1  0
  5  9  2  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 14  1  0
 10 11  1  0
 10 15  1  0
 11 23  2  0
 13 16  1  0
 13 17  2  0
 14 15  1  0
 14 16  2  0
 15 18  2  0
 17 18  1  0
 19 20  1  0
 19 23  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 25  2  0
 24 25  1  0
M  CHG  2   4  -1   9   1
M  END

Alternative Forms

1. Parent:

   

   ALA1972037

   ---

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: 368.33

Molecular Weight (Monoisotopic): 368.0427

AlogP: 0.80

#Rotatable Bonds: 5

Polar Surface Area: 188.38

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.21

CX Basic pKa: 3.14

CX LogP: 2.09

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.22

Np Likeness Score: -1.40

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays