W-84   Click here for help

GtoPdb Ligand ID: 362

Synonyms: Hdmppa | W84
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 15
Topological polar surface area 74.76
Molecular weight 548.34
XLogP 3.53
No. Lipinski's rules broken 1
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Canonical SMILES O=C1N(CCC[N+](CCCCCC[N+](CCCN2C(=O)c3c(C2=O)cccc3)(C)C)(C)C)C(=O)c2c1cccc2
Isomeric SMILES O=C1N(CCC[N+](CCCCCC[N+](CCCN2C(=O)c3c(C2=O)cccc3)(C)C)(C)C)C(=O)c2c1cccc2
InChI InChI=1S/C32H44N4O4/c1-35(2,23-13-19-33-29(37)25-15-7-8-16-26(25)30(33)38)21-11-5-6-12-22-36(3,4)24-14-20-34-31(39)27-17-9-10-18-28(27)32(34)40/h7-10,15-18H,5-6,11-14,19-24H2,1-4H3/q+2
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
M2 receptor Hs Allosteric modulator Negative 6.0 – 7.5 pKd - 1-2
pKd 6.0 – 7.5 [1-2]
M2 receptor Hs Allosteric modulator Positive 7.6 pKi - 2
pKi 7.6 [2]