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Verlukast

CAT: 0926-FV28691-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FV28691-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120443-16-5
Synonyms
3-[[ (R) -[3-[ (1E) -2- (7-Chloro-2-quinolinyl) ethenyl]phenyl][[3- (dimethylamino) -3-oxopropyl]thio]methyl]thio]-propanoic acid; L 668019; M K 679
MDL Number
MFCD00864779
Smiles
CN (C) C (=O) CCS[C@@H] (C1=CC=CC (=C1) /C=C/C2=NC3=C (C=CC (=C3) Cl) C=C2) SCCC (=O) O
Molecular Formula
C26H27ClN2O3S2
Molecular Weight
515.09 g/mol
Controlled
No

Chemical Information

Verlukast

Verlukast is a small molecule drug. The usage of the INN stem '-lukast' in the name indicates that Verlukast is a leukotriene receptor antagonist. Verlukast has a monoisotopic molecular weight of 514.12 Da.

CAS Number120443-16-5
PubChem CID6509849
IUPAC Name3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
Molecular FormulaC26H27ClN2O3S2
Molecular Weight515.1
XLogP5.3
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity693
SMILES
CN(C)C(=O)CCS[C@@H](C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O
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
InChIKey
AXUZQJFHDNNPFG-LHAVAQOQSA-N
Chemical Structure
2D Structure
2D structure of Verlukast
CAS: 120443-16-5
CID: 6509849
Formula: C26H27ClN2O3S2
MW: 515.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.1
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass514.1151628
Monoisotopic Mass514.1151628
Topological Polar Surface Area121 Ų
Heavy Atom Count34
Formal Charge0
Complexity693
Isotope Atom Count0
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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