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CHEBI:131686 - CFTRinh-172

ChEBI IDCHEBI:131686
ChEBI NameCFTRinh-172
Stars
ASCII NameCFTRinh-172
DefinitionA thiazolidinone that is 2-thioxo-4-thiazolidinone which is substituted at position 3 by a (m--trifluoromethyl)phenyl group and at position 5 by a p-carboxybenzylidene group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene.
Last Modified19 April 2016
SubmitterTheOtherDave
DownloadsMolfile
FormulaC18H10F3NO3S2
Net Charge0
Average Mass409.410
Monoisotopic Mass409.00542
SMILESO=C(O)c1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)
InChIKeyJIMHYXZZCWVCMI-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor  A EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of channel-conductance-controlling ATPase (EC 3.6.3.49, also known as cystic fibrosis conductance regulator, CFCR).
ChEBI Ontology
Outgoing Relation(s)
CFTRinh-172 (CHEBI:131686) has role EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor (CHEBI:131770)
CFTRinh-172 (CHEBI:131686) is a (trifluoromethyl)benzenes (CHEBI:83565)
CFTRinh-172 (CHEBI:131686) is a benzoic acids (CHEBI:22723)
CFTRinh-172 (CHEBI:131686) is a thiazolidinone (CHEBI:48891)
IUPAC Name 
4-({4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl)benzoic acid
Synonyms  Source
5-[(4-carboxyphenyl)methylene]-2-thioxo-3-[(3-trifluoromethyl)phenyl]-4-thiazolidinoneChEBI
cystic fibrosis transmembrane regulator inhibitor 172ChEBI
CFTR(inh)-172ChemIDplus
Cystic fibrosis transmembrane conductance regulator inhibitor CFTR(inh)-172ChemIDplus
(inh)-172ChemIDplus
3-[(3-trifluoromethyl)phenyl]-5-[(3-carboxyphenyl)methylene]-2-thioxo-4-thiazolidinoneChemIDplus
Brand Name  Source
C2992_SIGMASUBMITTER
Registry NumbersSources
Reaxys:9949257Reaxys
CAS:307510-92-5ChemIDplus
Citations