ID: ALA1231461

Max Phase: Preclinical

Molecular Formula: HBr

Molecular Weight: 80.91

Molecule Type: Small molecule

Representations

Synonyms (1): Bromide
Synonyms from Alternative Forms(1):

Canonical SMILES:  Br

Standard InChI:  InChI=1S/BrH/h1H

Standard InChI Key:  CPELXLSAUQHCOX-UHFFFAOYSA-N

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: 80.91

Molecular Weight (Monoisotopic): 79.9262

AlogP: 0.58

#Rotatable Bonds: 0

Polar Surface Area: 0.00

Molecular Species: ACID

HBA: 0

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -8.00

CX Basic pKa:

CX LogP: 0.80

CX LogD: 1.02

Aromatic Rings: 0

Heavy Atoms: 1

QED Weighted: 0.40

Np Likeness Score: 0.00

References

1. Innocenti A, Zimmerman S, Ferry JG, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors. Inhibition of the beta-class enzyme from the methanoarchaeon Methanobacterium thermoautotrophicum (Cab) with anions.,  14  (17): [PMID:15357993] [10.1016/j.bmcl.2004.06.073]

2. Innocenti A, Lehtonen JM, Parkkila S, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors. Inhibition of the newly isolated murine isozyme XIII with anions.,  14  (21): [PMID:15454240] [10.1016/j.bmcl.2004.07.086]

3. Innocenti A, Firnges MA, Antel J, Wurl M, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors: inhibition of the membrane-bound human isozyme IV with anions.,  14  (23): [PMID:15501038] [10.1016/j.bmcl.2004.09.063]

4. Vullo D, Ruusuvuori E, Kaila K, Scozzafava A, Supuran CT..  (2006)  Carbonic anhydrase inhibitors: inhibition of the cytosolic human isozyme VII with anions.,  16  (12): [PMID:16621537] [10.1016/j.bmcl.2006.03.078]

5. Bertucci A, Innocenti A, Scozzafava A, Tambutté S, Zoccola D, Supuran CT..  (2011)  Carbonic anhydrase inhibitors. Inhibition studies with anions and sulfonamides of a new cytosolic enzyme from the scleractinian coral Stylophora pistillata.,  21  (2): [PMID:21208801] [10.1016/j.bmcl.2010.11.124]

6. Luca VD, Vullo D, Scozzafava A, Carginale V, Rossi M, Supuran CT, Capasso C..  (2013)  An α-carbonic anhydrase from the thermophilic bacterium Sulphurihydrogenibium azorense is the fastest enzyme known for the CO2 hydration reaction.,  21  (6): [PMID:23078755] [10.1016/j.bmc.2012.09.047]

7. Mahon BP, Díaz-Torres NA, Pinard MA, Tu C, Silverman DN, Scott KM, McKenna R..  (2015)  Activity and anion inhibition studies of the α-carbonic anhydrase from Thiomicrospira crunogena XCL-2 Gammaproteobacterium.,  25  (21): [PMID:25998503] [10.1016/j.bmcl.2015.05.001]

8. 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]

9. Vullo D, Del Prete S, De Luca V, Carginale V, Ferraroni M, Dedeoglu N, Osman SM, AlOthman Z, Capasso C, Supuran CT..  (2016)  Anion inhibition studies of the β-carbonic anhydrase from the pathogenic bacterium Vibrio cholerae.,  26  (5): [PMID:26853167] [10.1016/j.bmcl.2016.01.072]

10. 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 α-, β- and γ-carbonic anhydrases from the pathogenic bacterium Vibrio cholerae.,  24  (16): [PMID:27283786] [10.1016/j.bmc.2016.05.029]

Source

Source(1):

• Scientific Literature