ID: ALA448089

Max Phase: Preclinical

Molecular Formula: CNNaSe

Molecular Weight: 105.99

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  N#C[Se-].[Na+]

Standard InChI:  InChI=1S/CHNSe.Na/c2-1-3;/h3H;/q;+1/p-1

Standard InChI Key:  IBJRLHARKKQREK-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: 105.99

Molecular Weight (Monoisotopic): 106.9274

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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. Burghout P, Vullo D, Scozzafava A, Hermans PW, Supuran CT..  (2011)  Inhibition of the β-carbonic anhydrase from Streptococcus pneumoniae by inorganic anions and small molecules: Toward innovative drug design of antiinfectives?,  19  (1): [PMID:21163660] [10.1016/j.bmc.2010.11.031]

4. Vullo D, Nishimori I, Minakuchi T, Scozzafava A, Supuran CT..  (2011)  Inhibition studies with anions and small molecules of two novel β-carbonic anhydrases from the bacterial pathogen Salmonella enterica serovar Typhimurium.,  21  (12): [PMID:21570835] [10.1016/j.bmcl.2011.04.105]

5. 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]

6. Pan P, Vermelho AB, Scozzafava A, Parkkila S, Capasso C, Supuran CT..  (2013)  Anion inhibition studies of the α-carbonic anhydrase from the protozoan pathogen Trypanosoma cruzi, the causative agent of Chagas disease.,  21  (15): [PMID:23790722] [10.1016/j.bmc.2013.05.058]

7. De Luca V, Vullo D, Del Prete S, Carginale V, Scozzafava A, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2015)  Cloning, characterization and anion inhibition studies of a new γ-carbonic anhydrase from the Antarctic bacterium Pseudoalteromonas haloplanktis.,  23  (15): [PMID:26145820] [10.1016/j.bmc.2015.06.021]

8. Pinard MA, Lotlikar SR, Boone CD, Vullo D, Supuran CT, Patrauchan MA, McKenna R..  (2015)  Structure and inhibition studies of a type II beta-carbonic anhydrase psCA3 from Pseudomonas aeruginosa.,  23  (15): [PMID:26068018] [10.1016/j.bmc.2015.05.029]

9. 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]

Source

Source(1):

• Scientific Literature