FD-1   Click here for help

GtoPdb Ligand ID: 1182

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 104.94
Molecular weight 509.25
XLogP 7.33
No. Lipinski's rules broken 1
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Canonical SMILES COc1nc(OC)c(c(n1)OC)NC(=O)c1ccc(o1)Oc1cc2c(cc1C)C(C)(C)C(CC2(C)C)C
Isomeric SMILES COc1nc(OC)c(c(n1)OC)NC(=O)c1ccc(o1)Oc1cc2c(cc1C)C(C)(C)C(CC2(C)C)C
InChI InChI=1S/C28H35N3O6/c1-15-12-18-17(27(3,4)14-16(2)28(18,5)6)13-20(15)37-21-11-10-19(36-21)23(32)29-22-24(33-7)30-26(35-9)31-25(22)34-8/h10-13,16H,14H2,1-9H3,(H,29,32)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GnRH1 receptor Hs Antagonist Antagonist 8.3 pKi - 1
pKi 8.3 [1]
GnRH1 receptor Hs Allosteric modulator Negative 5.3 pIC50 - 1
pIC50 5.3 [1]