3-Amino-N-nitrobenzenesulfonamide silver salt

ID: ALA4476550

PubChem CID: 155538289

Max Phase: Preclinical

Molecular Formula: C6H6AgN3O4S

Molecular Weight: 216.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1cccc(S(=O)(=O)[N-][N+](=O)[O-])c1.[Ag+]

Standard InChI:  InChI=1S/C6H6N3O4S.Ag/c7-5-2-1-3-6(4-5)14(12,13)8-9(10)11;/h1-4H,7H2;/q-1;+1

Standard InChI Key:  KSIQFYQTAYFXEJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
   17.5325   -4.2676    0.0000 Ag  0  0  0  0  0 15  0  0  0  0  0  0
   13.9996   -3.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8168   -3.7599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4082   -3.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1178   -4.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1167   -5.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8247   -6.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5344   -5.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5316   -4.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229   -4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5270   -3.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2359   -3.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9478   -3.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2438   -4.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4087   -6.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10  3  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  6 15  1  0
M  CHG  4   1   1  11  -1  12   1  14  -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: 216.20

Molecular Weight (Monoisotopic): 216.0085

AlogP: 0.52

#Rotatable Bonds: 3

Polar Surface Area: 117.40

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.62

CX Basic pKa: 2.38

CX LogP: -0.71

CX LogD: -0.23

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.45

Np Likeness Score: -1.06

References

1. Bonardi A, Vermelho AB, da Silva Cardoso V, de Souza Pereira MC, da Silva Lara L, Selleri S, Gratteri P, Supuran CT, Nocentini A..  (2019)  N-Nitrosulfonamides as Carbonic Anhydrase Inhibitors: A Promising Chemotype for Targeting Chagas Disease and Leishmaniasis.,  10  (4): [PMID:30996772] [10.1021/acsmedchemlett.8b00430]

Source

Source(1):

• Scientific Literature