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Pranlukast hemihydrate

CAT: 0931-T63291-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63291-01Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
150821-03-7
Target
Endogenous Metabolite, Leukotriene Receptor
Related Pathways
GPCR/G Protein, Metabolism
Purity
0.9928
Bioactivity
Pranlukast hemihydrate (ONO-1078 hemihydrate) is a selective and potent leukotriene (LT) antagonist with anti-asthmatic activity that inhibits [3H]LTD4 and [3H]LTE4 binding to lung membranes and antagonizes LTC4-induced constriction of guinea-pig airways.Pranlukast hemihydrate is used in the study of asthma. Pranlukast hemihydrate is used in the study of asthma.
Smiles
O=C1C=C(OC=2C(=CC=CC12)NC(=O)C3=CC=C(OCCCCC=4C=CC=CC4)C=C3)C5=NN=NN5.O 0.5H2O
Molecular Formula
C27H23N5O4 0.5H2O
Molecular Weight
490.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pranlukast Hydrate
CAS Number150821-03-7
PubChem CID11979774
IUPAC Namebis(N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide);hydrate
Molecular FormulaC54H48N10O9
Molecular Weight981.0
Topological Polar Surface Area239
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count18
Heavy Atom Count73
Formal Charge0
Complexity778
SMILES
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O
InChI
InChI=1S/2C27H23N5O4.H2O/c2*33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18;/h2*1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32);1H2
InChIKey
MSXTUBJFNBZPGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pranlukast Hydrate
CAS: 150821-03-7
CID: 11979774
Formula: C54H48N10O9
MW: 981.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight981.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count18
Exact Mass980.36057315
Monoisotopic Mass980.36057315
Topological Polar Surface Area239 Ų
Heavy Atom Count73
Formal Charge0
Complexity778
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-215745Pranlukast hemihydrate
HY-B0290A-01Pranlukast (hemihydrate)
HY-B0290AR-01Pranlukast (hemihydrate) (Standard)
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