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Pranlukast hemihydrate

CAT: 1568-C03694-50mgSize: 50 mgDry Ice: NoHazardous: No
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CAT#:1568-C03694-50mgSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
150821-03-7
Synonyms
ONO-1078 hemihydrate
Target
Immunology & Inflammation related
Applications
Immunology & Inflammation
Molecular Formula
C27H23N5O4.1/2H2O
Additionnal Information
Pranlukast hemihydrate (ONO-1078 hemihydrate) is an antagonist of cysteinyl leukotriene receptor-1 (CysLT1) that blocks leukotrienes such as LTC4, LTD4, and LTE4, reducing bronchoconstriction and airway inflammation. It also inhibits NF-κB activation, thereby suppressing proinflammatory cytokine production (e.g., IL-6, IL-1, TNF-α) in monocytes/macrophages and T cells, contributing to its immunomodulatory effects.

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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