compound 13e [PMID: 31811124]   Click here for help

GtoPdb Ligand ID: 10581

Compound class: Synthetic organic
Comment: Compound 13e is an antagonist of cysteinyl leukotriene G protein-coupled receptors CysLT1 and CysLT2 [1]. it is approximately 1800-fold selective for CysLT1 compared to CysLT2 in vitro.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 17
Topological polar surface area 130.44
Molecular weight 587.25
XLogP 5.6
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES O=C(CN1CC(Oc2c1cccc2CC(=O)c1ccc(cc1)OCCCCCc1ccccc1)C(=O)O)CCCC(=O)O
Isomeric SMILES O=C(CN1CC(Oc2c1cccc2CC(=O)c1ccc(cc1)OCCCCCc1ccccc1)C(=O)O)CCCC(=O)O
InChI InChI=1S/C34H37NO8/c36-27(13-8-15-32(38)39)22-35-23-31(34(40)41)43-33-26(12-7-14-29(33)35)21-30(37)25-16-18-28(19-17-25)42-20-6-2-5-11-24-9-3-1-4-10-24/h1,3-4,7,9-10,12,14,16-19,31H,2,5-6,8,11,13,15,20-23H2,(H,38,39)(H,40,41)
InChI Key MUBSBSWICVQHHN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(5-carboxy-2-oxopentyl)-8-(2-oxo-2-{4-[(5-phenylpentyl)oxy]phenyl}ethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
Database Links Click here for help
GtoPdb PubChem SID 404859028
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