CFTR(inh)-172 (CHEBI:131686)

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ChEBI Name	CFTR_inh-172

ChEBI ID	CHEBI:131686

ChEBI ASCII Name	CFTRinh-172

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	TheOtherDave

Supplier Information

Download	Molfile XML SDF

Formula

C18H10F3NO3S2

Net Charge

Average Mass

409.405

Monoisotopic Mass

409.00542

InChI

InChI=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)

InChIKey

JIMHYXZZCWVCMI-UHFFFAOYSA-N

SMILES

C1(N(C(SC1=CC=2C=CC(=CC2)C(=O)O)=S)C=3C=CC=C(C3)C(F)(F)F)=O

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	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	CFTR_inh-172 (CHEBI:131686) has role EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor (CHEBI:131770) CFTR_inh-172 (CHEBI:131686) is a (trifluoromethyl)benzenes (CHEBI:83565) CFTR_inh-172 (CHEBI:131686) is a benzoic acids (CHEBI:22723) CFTR_inh-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	Sources
(inh)-172	ChemIDplus
3-[(3-trifluoromethyl)phenyl]-5-[(3-carboxyphenyl)methylene]-2-thioxo-4-thiazolidinone	ChemIDplus
5-[(4-carboxyphenyl)methylene]-2-thioxo-3-[(3-trifluoromethyl)phenyl]-4-thiazolidinone	ChEBI
CFTR(inh)-172	ChemIDplus
Cystic fibrosis transmembrane conductance regulator inhibitor CFTR(inh)-172	ChemIDplus
cystic fibrosis transmembrane regulator inhibitor 172	ChEBI

Brand Name	Source
C2992_SIGMA	SUBMITTER

Last Modified

19 April 2016