etalocib   Click here for help

GtoPdb Ligand ID: 2948

Synonyms: LY 293111 | VML 295
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 85.22
Molecular weight 544.23
XLogP 8.76
No. Lipinski's rules broken 2
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Canonical SMILES CCCc1c(OCCCOc2cc(O)c(cc2CC)c2ccc(cc2)F)cccc1Oc1ccccc1C(=O)O
Isomeric SMILES CCCc1c(OCCCOc2cc(O)c(cc2CC)c2ccc(cc2)F)cccc1Oc1ccccc1C(=O)O
InChI InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
BLT1 receptor Hs Antagonist Antagonist 7.8 pKi - 1
pKi 7.8 (Ki 1.76x10-8 M) [1]
BLT1 receptor Hs Antagonist Antagonist 7.5 – 9.3 pIC50 - 1
pIC50 7.5 – 9.3 (IC50 3.2x10-8 – 5x10-10 M) [1]