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CFTR(inh)-172

CFTR(inh)-172 structure

CAS No:
307510-92-5
Formula:
C18H10F3NO3S2
Chemical Name:
CFTR(inh)-172
Synonyms:
Benzoic acid,4-[[4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-5-thiazolidinylidene]methyl]-;4-[[4-Oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-5-thiazolidinylidene]methyl]benzoic acid;3-[(3-Trifluoromethyl)phenyl]-5-[(4-carboxyphenyl)methylene]-2-thioxo-4-thiazolidinone;Cystic fibrosis transmembrane conductance regulator inhibitor CFTR(inh)-172;CFTR(inh)-172;535962-74-4
Categories:
Biochemical Engineering > Inhibitors

Description

CFTR(inh)-172 is a potent and selective blocker of the CFTR chloride channel; reversibly inhibited CFTR short-circuit current in less than 2 minutes with a Ki of 300 nM.

CFTRinh-172 is 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. It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a member of benzoic acids, a member of (trifluoromethyl)benzenes and a thiazolidinone.

CFTR(inh)-172 Basic Attributes

Molecular Weight：

409.4

Exact Mass：

409.40

Characteristics

PSA：

115.00000

XLogP3：

4.87440

Appearance：

yellow

Density：

1.6±0.1 g/cm3

Melting Point：

181-183 °C

Boiling Point：

555.7°C at 760 mmHg

Flash Point：

289.9±32.9 °C

Refractive Index：

1.698

Water Solubility：

DMSO: ≥10mg/mL

Storage Conditions：

Store at +4°C

Safety Information

Packing level：

Ⅲ

Hazard category：

IRRITANT

Transport codes：

UN 3077 9 / PGIII

wgk germany：

hazard class code：

36/37/38-43-50/53

safety instructions：

26-36/37-60-61

Marks：

Xi,N

Precautionary statement(s)：

P261-P273-P280-P305 + P351 + P338-P501

Hazard Statements：

H315-H317-H319-H335-H410

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-((3-trifluoromethyl)phenyl)-5-((3-carboxyphenyl)methylene)-2-thioxo-4-thiazolidinone

CFTR(inh)-172 Use and Manufacturing

The cystic fibrosis (CF) gene encodes a cAMP-regulated chloride channel, the CF transmembrane conductance regulator (CFTR). CFTR Inhibitor-172 is a thiazolidinone that selectively blocks the CFTR channel (Ki = 300 nM) in a voltage-independent manner. It appears to directly modulate the gating of chloride at the channel and does not prevent elevation of cAMP or inhibit other pumps or channels. In mice, CFTR inhibitor-172 prevents cholera toxin-induced fluid secretion in the small intestine, when given by intraperitoneal injection. It slows cyst growth in animal models of polycystic kidney disease. As CFTR also modulates glutathione (GSH) efflux, CFTR inhibitor-172 can affect intracellular GSH concentration and reactive oxygen species balance.

Computed Properties

Molecular Weight:409.4
XLogP3:4.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:3
Exact Mass:409.00542001
Monoisotopic Mass:409.00542001
Topological Polar Surface Area:115
Heavy Atom Count:27
Complexity:657
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes