sodium 2-[(Z)-[tert-butyl(oxido)iminio]methyl]benzenesulfonate

ID: ALA4475224

Cas Number: 73475-11-3

PubChem CID: 6508907

Max Phase: Preclinical

Molecular Formula: C11H14NNaO4S

Molecular Weight: 257.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)/[N+]([O-])=C/c1ccccc1S(=O)(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C11H15NO4S.Na/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16;/h4-8H,1-3H3,(H,14,15,16);/q;+1/p-1/b12-8-;

Standard InChI Key:  LAIQBHGUFDAJKL-JCTPKUEWSA-M

Molfile:  

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
   26.5768  -17.2071    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   25.0713  -13.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7886  -13.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4977  -13.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4977  -14.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7911  -14.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0713  -14.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7911  -15.5727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.9636  -15.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3752  -16.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2109  -14.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9282  -14.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6414  -14.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3544  -14.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6414  -15.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3544  -15.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9282  -13.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3745  -16.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  2  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  2  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
  8 18  1  0
M  CHG  4   1   1  12   1  17  -1  18  -1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.31

Molecular Weight (Monoisotopic): 257.0722

AlogP: 1.66

#Rotatable Bonds: 2

Polar Surface Area: 80.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.94

CX Basic pKa: ┄

CX LogP: -1.26

CX LogD: -1.61

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.29

Np Likeness Score: -0.55

References

1.  (2013)  Compositions and methods of inhibiting retinal degeneration, 

Source

Source(1):

• Patent Bioactivity Data