compound 4b [PMID: 19683441]   Click here for help

GtoPdb Ligand ID: 7755

Compound class: Synthetic organic
Comment: The synthesis of this MCH1 receptor antagonist is described in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 68.95
Molecular weight 494.21
XLogP 4.75
No. Lipinski's rules broken 0
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Canonical SMILES CCON=C(c1ccc(c(c1)F)F)c1ccc(cn1)CN1CCC2(CC1)OCc1c2cc(=O)n(c1)C
Isomeric SMILES CCO/N=C(\c1ccc(c(c1)F)F)/c1ccc(cn1)CN1CCC2(CC1)OCc1c2cc(=O)n(c1)C
InChI InChI=1S/C27H28F2N4O3/c1-3-36-31-26(19-5-6-22(28)23(29)12-19)24-7-4-18(14-30-24)15-33-10-8-27(9-11-33)21-13-25(34)32(2)16-20(21)17-35-27/h4-7,12-14,16H,3,8-11,15,17H2,1-2H3/b31-26+
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MCH1 receptor Primary target of this compound Hs Antagonist Antagonist 8.3 pIC50 - 1
pIC50 8.3 (IC50 4.79x10-9 M) [1]