BMS-986187   Click here for help

GtoPdb Ligand ID: 9748

Compound class: Synthetic organic
Comment: PAM for the δ-opioid receptor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 52.6
Molecular weight 470.25
XLogP 6.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CC(C)(C)CC2=C1C(c1ccc(cc1)OCc1ccccc1C)C1=C(O2)CC(CC1=O)(C)C
Isomeric SMILES O=C1CC(C)(C)CC2=C1C(c1ccc(cc1)OCc1ccccc1C)C1=C(O2)CC(CC1=O)(C)C
InChI InChI=1S/C31H34O4/c1-19-8-6-7-9-21(19)18-34-22-12-10-20(11-13-22)27-28-23(32)14-30(2,3)16-25(28)35-26-17-31(4,5)15-24(33)29(26)27/h6-13,27H,14-18H2,1-5H3
InChI Key UEKIYVKPQNKSDI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
Database Links Click here for help
GtoPdb PubChem SID 354702221
PubChem CID 17379334
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Tocris
BMS 986187
Cat. No. 5983