Elexacaftor (VX-445) - Moligand™, ≥98% , Cystic fibrosis transmembrane conductance regulator positive modulator, CAS No.2216712-66-0, Cystic fibrosis transmembrane conductance regulator positive modulator

CAS: 2216712-66-0 Cat. No.: E414221 Molecular Weight: 597.65 EC Number: 848-534-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

ELEXACAFTOR [WHO-DD] | 3,7-dimethyl-octa-2cis,6-dien-1-ol | DTXSID8023559 | UNII-RRN67GMB0V | WJX | DB15444 | A930250 | ELEXACAFTOR COMPONENT OF TRIKAFTA | Elexacaftor [USAN] | N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

Elexacaftor (VX-445) Elexacaftor (VX-445) is a next-generation cystic fibrosis transmembrane conductance regulator (CFTR) corrector. This is a compound which is not chiral purity.

Targets

CFTR

Specifications

Synonyms

ELEXACAFTOR [WHO-DD] | 3, 7-dimethyl-octa-2cis, 6-dien-1-ol | DTXSID8023559 | UNII-RRN67GMB0V | WJX | DB15444 | A930250 | ELEXACAFTOR COMPONENT OF TRIKAFTA | Elexacaftor [USAN] | N-(1, 3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3, 3, 3-trifluoro-2, 2-dimethylpropoxy

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Elexacaftor (VX-445) is a next-generation cystic fibrosis transmembrane conductance regulator (CFTR) corrector.This is a compound which is not chiral purity.

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

POSITIVE MODULATOR

Mechanism of action

Cystic fibrosis transmembrane conductance regulator positive modulator

Purity

≥98%

Product Properties

• ALogP: 4.9

Names and Identifiers

• Canonical Smiles: CC1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C4=CN(N=C4C)C)(C)C
• IUPAC Name: N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• InChIKey: MVRHVFSOIWFBTE-INIZCTEOSA-N
• INCHI: 1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1
• Isomeric SMILES: C[C@H]1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C4=CN(N=C4C)C)(C)C
• Molecular Weight: 597.65
• Reaxy-Rn: 56415397
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=56415397&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Nicotinamides Dialkylarylamines Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Vinylogous amides Pyrrolidines Pyrazoles Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-pyrazolylpyridine - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - Nicotinamide - Dialkylarylamine - Aminopyridine - Alkyl aryl ether - Imidolactam - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - Pyrazole - Azole - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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 (0 Activities)

Discover Target: CFTR

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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (167.32 mM); Water: Insoluble; Ethanol: Insoluble
• Melt Point(°C): 206 - 208°C
• Molecular Weight: 597.700 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 597.235 Da
• Monoisotopic Mass: 597.235 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1