CFTR(inh)-172 - ≥98%(HPLC) , CAS No.307510-92-5

CAS: 307510-92-5 Cat. No.: C169456 Molecular Weight: 409.4 EC Number: 636-554-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

HY-16671 | CFinh-172 | EX-A2298 | 4-[4-Oxo-2-thioxo-3-(3-trifluoromethyl-phenyl)-thiazolidin-5Z)-ylidenemethyl]-benzoic acid | BIM-0044592.P001 | CFTR Inhibitor 172 | 4-[(Z)-{4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]be

Storage

Room temperature

Shipped In

Normal

Overview

 Product Description：
CFTRinh-172 (CFTR inhibitor 172) is a voltage-independent, selective CFTR inhibitor with Ki of 300 nM, showing no effects on MDR1, ATP-sensitive K+ channels, or a series of other transporters.

Specifications

Synonyms

HY-16671 | CFinh-172 | EX-A2298 | 4-[4-Oxo-2-thioxo-3-(3-trifluoromethyl-phenyl)-thiazolidin-5Z)-ylidenemethyl]-benzoic acid | BIM-0044592.P001 | CFTR Inhibitor 172 | 4-[(Z)-{4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-1, 3-thiazolidin-5-ylidene}methyl]be

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Voltage-independent, selective CFTR chloride channel blocker (Ki= 300 nM) that alters channel gating. Blocks intestinal fluid secretion induced by cholera toxin andEscherichia coliand suppresses cyst growth in animal models of polycystic kidney disease. O

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504760605
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760605
• Canonical Smiles: C1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S)C(F)(F)F
• IUPAC Name: 4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
• InChIKey: JIMHYXZZCWVCMI-ZSOIEALJSA-N
• 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)/b14-8-
• Isomeric SMILES: C1=CC(=CC(=C1)N2C(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/SC2=S)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 409.4
• Reaxy-Rn: 9949257
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9949257&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzoic acids Benzoyl derivatives Thiazolidinethiones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Thiazolidinethione - Thiazolidine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (3 Activities)

Discover Target: CFTR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 Activities)

Discover Target: CFTR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NLRP3 Tchem NACHT, LRR and PYD domains-containing protein 3 (908 Activities)

Discover Target: NLRP3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 40.94, Max Conc. mM: 100
• Molecular Weight: 409.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 409.005 Da
• Monoisotopic Mass: 409.005 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 657.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1