N-methyl LTC4   

GtoPdb Ligand ID: 6194

Synonyms: N-methyl-leukotriene C4
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 7
Rotatable bonds 28
Topological polar surface area 227.66
Molecular weight 639.32
XLogP 3.96
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)NC
Isomeric SMILES CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)NC
InChI InChI=1S/C31H49N3O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(25(35)16-15-18-28(37)38)44-22-24(30(41)33-21-29(39)40)34-27(36)20-19-23(32-2)31(42)43/h7-8,10-14,17,23-26,32,35H,3-6,9,15-16,18-22H2,1-2H3,(H,33,41)(H,34,36)(H,37,38)(H,39,40)(H,42,43)/b8-7-,11-10-,13-12+,17-14+/t23?,24?,25-,26+/m0/s1
InChI Key FPLBRCJNODNRQZ-LZHUJPGBSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
CysLT2 receptor Hs Agonist Full agonist 6.9 – 8.1 pEC50 - 1
pEC50 8.1 (EC50 8.7x10-9 M) β-arrestin assay in C2C12 myofibroblasts [1]
pEC50 6.9 (EC50 1.22x10-7 M) aequorin-based Ca2+ assay in HEK-293 cells [1]
CysLT1 receptor Hs Agonist Partial agonist 5.7 pEC50 - 1
pEC50 5.7 (EC50 2x10-6 M) aequorin-based Ca2+ assay in HEK-293 cells [1]