Olacaftor - ≥99% , Cystic fibrosis transmembrane conductance regulator positive modulator, CAS No.1897384-89-2, Cystic fibrosis transmembrane conductance regulator positive modulator

CAS: 1897384-89-2 Cat. No.: O646305 Formula: C₂₉H₃₄FN₃O₄S Molecular Weight: 539.66 PubChem CID: 121250885

GRADE & PURITY ≥99%

Synonyms

Olacaftor | SCHEMBL17646981 | 3-Pyridinecarboxamide, 6-(3-fluoro-5-(2-methylpropoxy)phenyl)-N-(phenylsulfonyl)-2-((4S)-2,2,4-trimethyl-1-pyrrolidinyl)- | N-(benzenesulfonyl)-6-(3-fluoro-5-isobutoxy-phenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Olacaftor (VX-440) is a cystic fibrosis transmembrane conductance regulator ( CFTR ) modulator extracted from patent US9782408.

Form:Solid

IC50& Target:CFTR

Specifications

Synonyms

Olacaftor | SCHEMBL17646981 | 3-Pyridinecarboxamide, 6-(3-fluoro-5-(2-methylpropoxy)phenyl)-N-(phenylsulfonyl)-2-((4S)-2,2,4-trimethyl-1-pyrrolidinyl)- | N-(benzenesulfonyl)-6-(3-fluoro-5-isobutoxy-phenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Olacaftor (VX-440) is a cystic fibrosis transmembrane conductance regulator ( CFTR ) modulator extracted from patent US9782408.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

POSITIVE MODULATOR

Mechanism of action

Cystic fibrosis transmembrane conductance regulator positive modulator

Purity

≥99%

Product Properties

• ALogP: 6.3

Names and Identifiers

• Canonical Smiles: C[C@H]1CC(N(C1)C2=C(C=CC(=N2)C3=CC(=CC(=C3)F)OCC(C)C)C(=O)NS(=O)(=O)C4=CC=CC=C4)(C)C
• IUPAC Name: N-(benzenesulfonyl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• InChIKey: NHOUNZMCSIHKHJ-FQEVSTJZSA-N
• INCHI: 1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)/t20-/m0/s1
• Isomeric SMILES: C[C@H]1CC(N(C1)C2=C(C=CC(=N2)C3=CC(=CC(=C3)F)OCC(C)C)C(=O)NS(=O)(=O)C4=CC=CC=C4)(C)C
• PubChem CID: 121250885
• Molecular Weight: 539.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Benzenesulfonamides Nicotinamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Dialkylarylamines Fluorobenzenes Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Aryl fluorides Vinylogous amides Pyrrolidines Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyridine - Benzenesulfonamide - Benzenesulfonyl group - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - Nicotinamide - Phenoxy compound - Dialkylarylamine - Phenol ether - Halobenzene - Fluorobenzene - Aminopyridine - Alkyl aryl ether - Imidolactam - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - 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 - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN 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

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (92.65 mM; ultrasonic and warming and heat to 60°C)

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1897384-89-2, the molecular formula is C29H34FN3O4S, and the molecular weight is 539.66 g/mol. InChIKey NHOUNZMCSIHKHJ-FQEVSTJZSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.