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Lumacaftor

CAT: 0013-GTR19173706-07Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19173706-07Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Lumacaftor (VRT 826809) is a small molecule corrector that facilitates the proper folding and cellular trafficking of the F508del-CFTR protein, with an EC50 of 100 nM in FRT cells. It is a key research tool for studying cystic fibrosis mechanisms in vitro and has been evaluated in preclinical in vivo models to assess CFTR correction and function.
CAS Number
936727-05-8
Product Name Alternative
VX809, VX-809, VRT 826809, VRT826809, VRT-826809, VX 809, inhibit, Lumacaftor, Inhibitor, F508del-CFTR, Cystic fibrosis transmembrane conductance regulator, CFTR, Autophagy
Field of Research
Cell Biology, Pharmacology & Drug Discovery
Purity
99.48% (May vary between batches)
Solubility
H2O:< 1 mg/mL (insoluble or slightly soluble) ; Ethanol:6 mg/mL (13.26 mM) ; DMSO:247 mg/mL (545.96 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:5 mg/mL (11.05 mM)
Smiles
Cc1ccc (NC (=O) C2 (CC2) c2ccc3OC (F) (F) Oc3c2) nc1-c1cccc (c1) C (O) =O
Molecular Formula
C24H18F2N2O5
Molecular Weight
452.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lumacaftor

Lumacaftor is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a member of benzoic acids, a member of pyridines, an organofluorine compound, a member of benzodioxoles, a member of cyclopropanes and an aromatic amide.

CAS Number936727-05-8
PubChem CID16678941
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
Molecular FormulaC24H18F2N2O5
Molecular Weight452.4
XLogP4.4
Topological Polar Surface Area97.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity776
SMILES
CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O
InChI
InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)
InChIKey
UFSKUSARDNFIRC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lumacaftor
CAS: 936727-05-8
CID: 16678941
Formula: C24H18F2N2O5
MW: 452.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.4
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass452.11837800
Monoisotopic Mass452.11837800
Topological Polar Surface Area97.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
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AR-L02078-01Lumacaftor Impurity 3
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MBS386391-01VX-809 (Lumacaftor)
TRC-H715435-100MGHydroxy-pyrrolidone-lumacaftor
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