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 Formule: C₂₆H₃₄F₃N₇O₄S Poids moléculaire: 597.65 Numéro CE: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

POSITIVE MODULATOR

Mécanisme d'action

Cystic fibrosis transmembrane conductance regulator positive modulator

Pureté

≥98%

Propriétés du produit

• ALogP: 4.9

Noms et identifiants

• Pubchem Sid: 528764388
• Sourires canoniques: 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
• Isomères 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
• Poids moléculaire: 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
    • Classe Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

Cibles associées (humaines)

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)

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 100 mg/mL (167.32 mM); Water: Insoluble; Ethanol: Insoluble
• Point de fusion (°C): 206 - 208°C
• Poids moléculaire: 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