ID: ALA471244

Max Phase: Preclinical

Molecular Formula: HNNa2O6S2

Molecular Weight: 177.16

Molecule Type: Small molecule

Representations

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

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

Standard InChI:  InChI=1S/H3NO6S2.2Na/c2-8(3,4)1-9(5,6)7;;/h1H,(H,2,3,4)(H,5,6,7);;/q;2*+1/p-2

Standard InChI Key:  ZEJFFOOAOUKNBP-UHFFFAOYSA-L

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: 177.16

Molecular Weight (Monoisotopic): 176.9402

AlogP: -1.82

#Rotatable Bonds: 2

Polar Surface Area: 120.77

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.69

CX Basic pKa:

CX LogP: -1.81

CX LogD: -6.57

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.43

Np Likeness Score: 0.09

References

1. Innocenti A, Scozzafava A, Supuran CT..  (2009)  Carbonic anhydrase inhibitors. Inhibition of cytosolic isoforms I, II, III, VII and XIII with less investigated inorganic anions.,  19  (7): [PMID:19269822] [10.1016/j.bmcl.2009.02.088]

2. Innocenti A, Scozzafava A, Supuran CT..  (2010)  Carbonic anhydrase inhibitors. Inhibition of transmembrane isoforms IX, XII, and XIV with less investigated anions including trithiocarbonate and dithiocarbamate.,  20  (5): [PMID:20137947] [10.1016/j.bmcl.2010.01.081]

3. 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]

4. De Luca V, Vullo D, Scozzafava A, Carginale V, Rossi M, Supuran CT, Capasso C..  (2012)  Anion inhibition studies of an α-carbonic anhydrase from the thermophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1.,  22  (17): [PMID:22835873] [10.1016/j.bmcl.2012.06.106]

5. Vullo D, Isik S, Del Prete S, De Luca V, Carginale V, Scozzafava A, Supuran CT, Capasso C..  (2013)  Anion inhibition studies of the α-carbonic anhydrase from the pathogenic bacterium Vibrio cholerae.,  23  (6): [PMID:23414807] [10.1016/j.bmcl.2013.01.084]

6. Nishimori I, Vullo D, Minakuchi T, Scozzafava A, Osman SM, AlOthman Z, Capasso C, Supuran CT..  (2014)  Anion inhibition studies of two new β-carbonic anhydrases from the bacterial pathogen Legionella pneumophila.,  24  (4): [PMID:24461298] [10.1016/j.bmcl.2013.12.124]

7. Del Prete S, Vullo D, Fisher GM, Andrews KT, Poulsen SA, Capasso C, Supuran CT..  (2014)  Discovery of a new family of carbonic anhydrases in the malaria pathogen Plasmodium falciparum--the η-carbonic anhydrases.,  24  (18): [PMID:25168745] [10.1016/j.bmcl.2014.08.015]

8. Vullo D, Del Prete S, Osman SM, Scozzafava A, Alothman Z, Supuran CT, Capasso C..  (2014)  Anion inhibition study of the β-class carbonic anhydrase (PgiCAb) from the oral pathogen Porphyromonas gingivalis.,  24  (18): [PMID:25168748] [10.1016/j.bmcl.2014.08.014]

9. Del Prete S, Vullo D, De Luca V, Carginale V, di Fonzo P, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2016)  Anion inhibition profiles of the complete domain of the η-carbonic anhydrase from Plasmodium falciparum.,  24  (18): [PMID:27480028] [10.1016/j.bmc.2016.07.034]

10. Del Prete S, Vullo D, Di Fonzo P, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2017)  Anion inhibition profiles of the γ-carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei responsible of melioidosis and highly drug resistant to common antibiotics.,  25  (2): [PMID:27914949] [10.1016/j.bmc.2016.11.021]

11. Del Prete S, Vullo D, di Fonzo P, Carginale V, Supuran CT, Capasso C..  (2017)  Comparison of the anion inhibition profiles of the β- and γ-carbonic anhydrases from the pathogenic bacterium Burkholderia pseudomallei.,  25  (6): [PMID:28238511] [10.1016/j.bmc.2017.02.032]

12. Del Prete S, Vullo D, Osman SM, AlOthman Z, Donald WA, Winum JY, Supuran CT, Capasso C..  (2017)  Anion inhibitors of the β-carbonic anhydrase from the pathogenic bacterium responsible of tularemia, Francisella tularensis.,  25  (17): [PMID:28754318] [10.1016/j.bmc.2017.07.033]

Source

Source(1):

• Scientific Literature