ID: ALA1161634

Max Phase: Preclinical

Molecular Formula: HClO4

Molecular Weight: 100.46

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  [O-][Cl+3]([O-])([O-])O

Standard InChI:  InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)

Standard InChI Key:  VLTRZXGMWDSKGL-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: 100.46

Molecular Weight (Monoisotopic): 99.9563

AlogP: -4.12

#Rotatable Bonds: 0

Polar Surface Area: 89.41

Molecular Species:

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings: 0

Heavy Atoms: 5

QED Weighted: 0.33

Np Likeness Score: -0.02

References

1. Innocenti A, Vullo D, Scozzafava A, Supuran CT..  (2005)  Carbonic anhydrase inhibitors. Inhibition of isozymes I, II, IV, V, and IX with anions isosteric and isoelectronic with sulfate, nitrate, and carbonate.,  15  (3): [PMID:15664814] [10.1016/j.bmcl.2004.11.056]

2. 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]

3. 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]

4. 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]

5.  (2014)  Heterocyclic compounds as inhibitors of the sodium iodide symporter, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data