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Ivacaftor-d9

CAT: 0804-HY-13017S-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-13017S-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ivacaftor-d9 is a potent CFTR modulator and exhibits an EC50 value of 255 nM for CFTR potentiation in G551D/F508del HBE Cells. Ivacaftor-D9 acts as an orally active and improved deuterated Ivacaftor analog for cystic fibrosis research[1].
CAS Number
1413431-07-8
Product Name Alternative
VX-770-d9
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
CFTR
Type
Isotope-Labeled Compounds
Related Pathways
Membrane Transporter/Ion Channel
Applications
Cancer-programmed cell death
Field of Research
Cancer
Purity
99.44
Solubility
DMSO : 50mg/mL (ultrasonic)
Smiles
CC(C)(C1=CC(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])=C(C=C1NC(C2=CNC(C=CC=C3)=C3C2=O)=O)O)C
Molecular Formula
C24H19D9N2O3
Molecular Weight
401.55
Precautions
H302, H315, H319, H335
References & Citations
[1]Scott L Harbeson, et al. Altering Metabolic Profiles of Drugs by Precision Deuteration 2: Discovery of a Deuterated Analog of Ivacaftor with Differentiated Pharmacokinetics for Clinical Development. J Pharmacol Exp Ther. 2017 Aug;362 (2) :359-367.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
Launched

Chemical Information

Deutivacaftor

Deutivacaftor is a small molecule cystic fibrosis transmembrane conductance regulator (CFTR) potentiator. It is used alongside CFTR correctors to increase the quantity and function of CFTR at the cell surface in patients with cystic fibrosis. Deutivacaftor was first approved by the US FDA in December 2024 in combination with two CFTR correctors - [tezacaftor] and [vanzacaftor] - for the treatment of patients with responsive CFTR mutations.

CAS Number1413431-07-8
PubChem CID71470491
IUPAC NameN-[2-tert-butyl-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
Molecular FormulaC24H28N2O3
Molecular Weight401.5
XLogP5.6
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity671
SMILES
[2H]C([2H])([2H])C(C1=C(C=C(C(=C1)C(C)(C)C)NC(=O)C2=CNC3=CC=CC=C3C2=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI
InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i4D3,5D3,6D3
InChIKey
PURKAOJPTOLRMP-ASMGOKTBSA-N
Chemical Structure
2D Structure
2D structure of Deutivacaftor
CAS: 1413431-07-8
CID: 71470491
Formula: C24H28N2O3
MW: 401.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.5
XLogP35.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass401.26648347
Monoisotopic Mass401.26648347
Topological Polar Surface Area78.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity671
Isotope Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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