compound 15b [PMID: 31811124]   Click here for help

GtoPdb Ligand ID: 10582

Compound class: Synthetic organic
Comment: Compound 15b is an antagonist of cysteinyl leukotriene G protein-coupled receptors CysLT1 and CysLT2 [1]. It is approximately 200-fold selective for CysLT2 compared to CysLT1 in vitro.
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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 17
Topological polar surface area 113.37
Molecular weight 573.27
XLogP 7.05
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCCN1CC(Oc2c1cccc2CC(=O)c1ccc(cc1)OCCCCCCc1ccccc1)C(=O)O
Isomeric SMILES OC(=O)CCCCN1CC(Oc2c1cccc2CC(=O)c1ccc(cc1)OCCCCCCc1ccccc1)C(=O)O
InChI InChI=1S/C34H39NO7/c36-30(26-17-19-28(20-18-26)41-22-9-2-1-4-11-25-12-5-3-6-13-25)23-27-14-10-15-29-33(27)42-31(34(39)40)24-35(29)21-8-7-16-32(37)38/h3,5-6,10,12-15,17-20,31H,1-2,4,7-9,11,16,21-24H2,(H,37,38)(H,39,40)
InChI Key HEZMXOWAEONYPI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-carboxybutyl)-8-(2-oxo-2-{4-[(6-phenylhexyl)oxy]phenyl}ethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
Database Links Click here for help
GtoPdb PubChem SID 404859029
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