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Masilukast

CAT: 1410-M34331-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M34331-02Size:5 mg
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Description
Masilukast (MCC-847) is an oral leukotriene D4 (LTD4) receptor antagonist for the study of diseases associated with inflammation.
CAS Number
136564-68-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
615.66
Molecular Formula
C31H32F3N3O5S
Notes
Research use only, not for human use.
Receptor
Leukotriene Receptor

Chemical Information

Masilukast

Masilukast is under investigation in clinical trial NCT01740986 (Safety and Efficacy of SA09012 in Asthma).

CAS Number136564-68-6
PubChem CID204056
IUPAC Name3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]indole-5-carboxamide
Molecular FormulaC31H32F3N3O5S
Molecular Weight615.7
XLogP6.2
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity1070
SMILES
CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)C(=O)NC[C@H](C)CC(F)(F)F)C)OC
InChI
InChI=1S/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)/t19-/m1/s1
InChIKey
ULMFXAMQUGLVGA-LJQANCHMSA-N
Chemical Structure
2D Structure
2D structure of Masilukast
CAS: 136564-68-6
CID: 204056
Formula: C31H32F3N3O5S
MW: 615.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight615.7
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass615.20147679
Monoisotopic Mass615.20147679
Topological Polar Surface Area115 Ų
Heavy Atom Count43
Formal Charge0
Complexity1070
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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CatalogName
MBS5777682Masilukast

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