pranlukast   Click here for help

GtoPdb Ligand ID: 3634

Synonyms: ONO RS-411
Approved drug PDB Ligand Immunopharmacology Ligand
pranlukast is an approved drug
Compound class: Synthetic organic
Comment: Pranlukast is a leukotriene receptor antagonist (LTRA), with selectivity for cysteinyl leukotriene receptor 1 (CysLT1 receptor). It is estimated to be 4500-fold selective for CysLT1 over CysLT2 in vitro [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 123
Molecular weight 481.18
XLogP 6.96
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1cccc2c1oc(cc2=O)c1[nH]nnn1
Isomeric SMILES O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1cccc2c1oc(cc2=O)c1[nH]nnn1
InChI InChI=1S/C27H23N5O4/c33-23-17-24(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/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
InChI Key NBQKINXMPLXUET-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name Click here for help
N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
International Nonproprietary Names Click here for help
INN number INN
6943 pranlukast
Synonyms Click here for help
ONO RS-411
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9684609
Reactome Reaction Reactome logo R-HSA-9684627
Other databases
CAS Registry No. 103177-37-3
ChEMBL Ligand CHEMBL21333
DrugBank Ligand DB01411
DrugCentral Ligand 2237
GtoPdb PubChem SID 178100541
PubChem CID 4887
RCSB PDB Ligand KNT
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Wikipedia Pranlukast

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Tocris
ONO 1078
Cat. No. 3026