Details of the Drug

General Information of Drug (ID: DMSRM49)

Drug Name
Sodium 2,3,5,6-tetrafluorobenzoate
Synonyms sodium 2,3,5,6-tetrafluorobenzoate; CHEMBL368444; Sodium 2,3,5,6-Tetrafluoro-Benzoate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 216.06
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 1
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C7HF4NaO2
IUPAC Name
sodium;2,3,5,6-tetrafluorobenzoate
Canonical SMILES
C1=C(C(=C(C(=C1F)F)C(=O)[O-])F)F.[Na+]
InChI
InChI=1S/C7H2F4O2.Na/c8-2-1-3(9)6(11)4(5(2)10)7(12)13;/h1H,(H,12,13);/q;+1/p-1
InChIKey
ZESSIGXSSUUGNU-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
23675285
TTD ID
D0G6OW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors. Inhibition of the beta-class enzymes from the fungal pathogens Candida albicans and Cryptococcus neoformans with ali... Bioorg Med Chem. 2009 Apr 1;17(7):2654-7.