ID: ALA232233

Max Phase: Preclinical

Molecular Formula: H2NNaO3S

Molecular Weight: 97.09

Molecule Type: Small molecule

Representations

Synonyms (1): Sodium Sulfamate
Synonyms from Alternative Forms(1):

Canonical SMILES:  NS(=O)(=O)[O-].[Na+]

Standard InChI:  InChI=1S/H3NO3S.Na/c1-5(2,3)4;/h(H3,1,2,3,4);/q;+1/p-1

Standard InChI Key:  QDWYPRSFEZRKDK-UHFFFAOYSA-M

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

Properties

Molecular Weight: 97.09

Molecular Weight (Monoisotopic): 96.9834

AlogP: -1.25

#Rotatable Bonds: 0

Polar Surface Area: 80.39

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.81

CX Basic pKa:

CX LogP: -1.42

CX LogD: -3.79

Aromatic Rings: 0

Heavy Atoms: 5

QED Weighted: 0.37

Np Likeness Score: -0.40

References

1. Temperini C, Winum JY, Montero JL, Scozzafava A, Supuran CT..  (2007)  Carbonic anhydrase inhibitors: the X-ray crystal structure of the adduct of N-hydroxysulfamide with isozyme II explains why this new zinc binding function is effective in the design of potent inhibitors.,  17  (10): [PMID:17346964] [10.1016/j.bmcl.2007.02.068]

2. Nishimori I, Innocenti A, Vullo D, Scozzafava A, Supuran CT..  (2007)  Carbonic anhydrase inhibitors. Inhibition studies of the human secretory isoform VI with anions.,  17  (4): [PMID:17127063] [10.1016/j.bmcl.2006.11.028]

3. Innocenti A, Mühlschlegel FA, Hall RA, Steegborn C, Scozzafava A, Supuran CT..  (2008)  Carbonic anhydrase inhibitors: inhibition of the beta-class enzymes from the fungal pathogens Candida albicans and Cryptococcus neoformans with simple anions.,  18  (18): [PMID:18723348] [10.1016/j.bmcl.2008.07.122]

4. Innocenti A, Hilvo M, Parkkila S, Scozzafava A, Supuran CT..  (2009)  Carbonic anhydrase inhibitors: the membrane-associated isoform XV is highly inhibited by inorganic anions.,  19  (4): [PMID:19128966] [10.1016/j.bmcl.2008.12.082]

5. Innocenti A, Leewattanapasuk W, Mühlschlegel FA, Mastrolorenzo A, Supuran CT..  (2009)  Carbonic anhydrase inhibitors. Inhibition of the beta-class enzyme from the pathogenic yeast Candida glabrata with anions.,  19  (16): [PMID:19574046] [10.1016/j.bmcl.2009.06.048]

6. Cincinelli A, Martellini T, Innocenti A, Scozzafava A, Supuran CT..  (2011)  Purification and inhibition studies with anions and sulfonamides of an α-carbonic anhydrase from the Antarctic seal Leptonychotes weddellii.,  19  (6): [PMID:21377369] [10.1016/j.bmc.2011.02.015]

7. Ohradanova A, Vullo D, Pastorekova S, Pastorek J, Jackson DJ, Wörheide G, Supuran CT..  (2012)  Anion inhibition studies of an α-carbonic anhydrase from the living fossil Astrosclera willeyana.,  22  (3): [PMID:22227210] [10.1016/j.bmcl.2011.12.085]

8. Vullo D, De Luca V, Scozzafava A, Carginale V, Rossi M, Supuran CT, Capasso C..  (2012)  Anion inhibition studies of the fastest carbonic anhydrase (CA) known, the extremo-CA from the bacterium Sulfurihydrogenibium azorense.,  22  (23): [PMID:23072866] [10.1016/j.bmcl.2012.09.065]

9. Cincinelli A, Martellini T, Vullo D, Supuran CT..  (2015)  Anion and sulfonamide inhibition studies of an α-carbonic anhydrase from the Antarctic hemoglobinless fish Chionodraco hamatus.,  25  (23): [PMID:26525863] [10.1016/j.bmcl.2015.10.074]

Source

Source(1):

• Scientific Literature