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 分子式: C₂₆H₃₄F₃N₇O₄S 分子量: 597.65 EC番号: 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

概要

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

同義語

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

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

POSITIVE MODULATOR

作用メカニズム

Cystic fibrosis transmembrane conductance regulator positive modulator

純度

≥98%

製品の性質

• ALogP: 4.9

名前と識別子

• パブケム・シド: 528764388
• カノニカル・スマイル: 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
• 異性体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
• 分子量: 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
    • 分類 Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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)

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 100 mg/mL (167.32 mM); Water: Insoluble; Ethanol: Insoluble
• 融点（°C）: 206 - 208°C
• 分子量: 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