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Elexacaftor

CAT: 0804-HY-111772-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111772-04Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Elexacaftor (VX-445, Compound 1) is a modulator of cystic fibrosis transmembrane conductance regulator (CFTR) . Elexacaftor (VX-445, Compound 1) facilitates the processing and trafficking of CFTR to increase the amount of CFTR at the cell surface[1].
CAS Number
2216712-66-0
Product Name Alternative
VX-445
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Autophagy; CFTR
Type
Reference compound
Related Pathways
Autophagy; Membrane Transporter/Ion Channel
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/cftr-corrector-1.html
Purity
99.74
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
CC1(C)C[C@H](C)CN1C2=C(C(NS(C3=CN(C)N=C3C)(=O)=O)=O)C=CC(N4C=CC(OCC(C)(C(F)(F)F)C)=N4)=N2
Molecular Formula
C26H34F3N7O4S
Molecular Weight
597.65
Precautions
H302, H315, H319, H335
References & Citations
[1]Alexander Russell Abela, et al. MODULATOR OF THE CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR , PHARMACEUTICAL COMPOSITIONS , METHODS OF TREATMENT , AND PROCESS FOR MAKING THE MODULATOR. US 20180162839 A1.|[2]Keating D, et al. VX-445-Tezacaftor-VX-770 in Patients with Cystic Fibrosis and One or Two Phe508del Alleles. N Engl J Med. 2018 Oct 25;379 (17) :1612-1620.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Elexacaftor

Elexacaftor is a small molecule CFTR (cystic fibrosis transmembrane conductance regulator) corrector used in combination with tezacaftor and ivacaftor for the treatment of cystic fibrosis patients with one F508del-CFTR mutation.

CAS Number2216712-66-0
PubChem CID134587348
IUPAC NameN-(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
Molecular FormulaC26H34F3N7O4S
Molecular Weight597.7
XLogP4.9
Topological Polar Surface Area133
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity1050
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
InChI
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
InChIKey
MVRHVFSOIWFBTE-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of Elexacaftor
CAS: 2216712-66-0
CID: 134587348
Formula: C26H34F3N7O4S
MW: 597.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight597.7
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass597.23450825
Monoisotopic Mass597.23450825
Topological Polar Surface Area133 Ų
Heavy Atom Count41
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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