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Verlukast-d6

CAT: 0804-HY-76511S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-76511S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Verlukast-d6 is a deuterium labeled Verlukast. Verlukast is a potent, selective, and orally active antagonist of leukotriene receptor. Verlukast has the potential for the research of asthma[1].
CAS Number
153698-86-3
Product Name Alternative
MK-679-d6; L 668019-d6
UNSPSC
12352005
Target
Isotope-Labeled Compounds; Leukotriene Receptor
Type
Isotope-Labeled Compounds
Related Pathways
GPCR/G Protein; Others
Field of Research
Inflammation/Immunology
Solubility
10 mM in DMSO
Smiles
C(=C/C1=CC([C@H](SCCC(N(C([2H])([2H])[2H])C([2H])([2H])[2H])=O)SCCC(O)=O)=CC=C1)\C2=NC3=C(C=C2)C=CC(Cl)=C3
Molecular Formula
C26H21D6ClN2O3S2
Molecular Weight
521.12
References & Citations
[1]Dahlén B, et al. Effect of the leukotriene receptor antagonist MK-0679 on baseline pulmonary function in aspirin sensitive asthmatic subjects. Thorax. 1993;48 (12) :1205-1210.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Verlukast-d6
CAS Number153698-86-3
PubChem CID45040684
IUPAC Name3-[(R)-[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
Molecular FormulaC26H27ClN2O3S2
Molecular Weight521.1
XLogP5.3
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity693
SMILES
[2H]C([2H])([2H])N(C(=O)CCS[C@@H](C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O)C([2H])([2H])[2H]
InChI
InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m1/s1/i1D3,2D3
InChIKey
AXUZQJFHDNNPFG-KHHVWKNZSA-N
Chemical Structure
2D Structure
2D structure of Verlukast-d6
CAS: 153698-86-3
CID: 45040684
Formula: C26H27ClN2O3S2
MW: 521.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.1
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass520.1528232
Monoisotopic Mass520.1528232
Topological Polar Surface Area121 Ų
Heavy Atom Count34
Formal Charge0
Complexity693
Isotope Atom Count6
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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