ibutamoren   Click here for help

GtoPdb Ligand ID: 5867

Synonyms: ibutamoren mesylate | L-163,191 | MK-0677 | MK677
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 130.42
Molecular weight 528.24
XLogP 1.91
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C(NC(=O)C(N)(C)C)COCc1ccccc1)N1CCC2(CC1)CN(c1c2cccc1)S(=O)(=O)C
Isomeric SMILES O=C([C@H](NC(=O)C(N)(C)C)COCc1ccccc1)N1CCC2(CC1)CN(c1c2cccc1)S(=O)(=O)C
InChI InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ghrelin receptor Hs Agonist Full agonist 9.3 pKi - 1
pKi 9.3 (Ki 4.6x10-10 M) [1]
ghrelin receptor Hs Agonist Full agonist 8.6 – 9.7 pEC50 - 1-2
pEC50 8.6 – 9.7 (EC50 2.4x10-9 – 1.9x10-10 M) Calcium release, IP3 accumulation. [1-2]