6-sulfamoylsaccharin

ID: ALA4456920

Chembl Id: CHEMBL4456920

Cas Number: 14121-27-8

PubChem CID: 57407714

Max Phase: Preclinical

Molecular Formula: C7H6N2O5S2

Molecular Weight: 262.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)NC2=O

Standard InChI:  InChI=1S/C7H6N2O5S2/c8-15(11,12)4-1-2-5-6(3-4)16(13,14)9-7(5)10/h1-3H,(H,9,10)(H2,8,11,12)

Standard InChI Key:  CRSHTYPFKXPVRE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456920

   3-Oxo-2,3-Dihydro-1,2-Benzothiazole-6-Sulfonamide 1,1-Dioxide

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: 262.27

Molecular Weight (Monoisotopic): 261.9718

AlogP: -1.23

#Rotatable Bonds: 1

Polar Surface Area: 123.40

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.82

CX Basic pKa: ┄

CX LogP: -0.95

CX LogD: -1.89

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.66

Np Likeness Score: -1.36

References

1. Jin T, Zhao L, Wang HP, Huang ML, Yue Y, Lu C, Zheng ZB..  (2020)  Recent advances in the discovery and development of glyoxalase I inhibitors.,  28  (4): [PMID:31879183] [10.1016/j.bmc.2019.115243]

2. Akgül Ö, Lucarini E, Mannelli LDC, Ghelardini C, D'Ambrosio K, Buonanno M, Monti SM, De Simone G, Angeli A, Supuran CT, Carta F..  (2022)  Sultam based Carbonic Anhydrase VII inhibitors for the management of neuropathic pain.,  227  [PMID:34731762] [10.1016/j.ejmech.2021.113956]

Source

Source(1):

• Scientific Literature