BayCysLT2   

GtoPdb Ligand ID: 6196

Synonyms: CysLT2cpd
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 131.39
Molecular weight 589.27
XLogP 6.21
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOc1ccccc1)C(=O)O
Isomeric SMILES OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOc1ccccc1)C(=O)O
InChI InChI=1S/C34H39NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h1-3,11-18,23,25,27H,4-10,19-22H2,(H,35,36)(H,37,38)(H,39,40)
InChI Key GKPAULTWHHPIHX-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CysLT2 receptor Hs Antagonist Antagonist 8.3 – 8.4 pA2 - 1
pA2 8.4 [1]
Description: against LTC4 and LTD4 Ca2+ mobilisation assays in HUVEC
pA2 8.3 [1]
Description: against LTD4 Ca2+ mobilisation assay in COS-7 cells
CysLT1 receptor Hs Antagonist Antagonist 6.4 pA2 - 1
pA2 6.4 against LTD4 Ca2+ mobilisation assay in COS-7 cells [1]
CysLT2 receptor Hs Antagonist Antagonist 6.6 – 7.3 pIC50 - 2
pIC50 6.6 – 7.3 (IC50 2.74x10-7 – 5.3x10-8 M) [2]
Description: against 30-300nM LTD4 arrestin assay in C2C12 myofibroblasts