MP1104   Click here for help

GtoPdb Ligand ID: 9759

Compound class: Synthetic organic
Comment: Dual κ receptor/δ receptor agonist [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 61.8
Molecular weight 554.11
XLogP 4.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Ic1cccc(c1)C(=O)NC1C=CC2C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O
Isomeric SMILES Ic1cccc(c1)C(=O)N[C@@H]1C=CC2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O
InChI InChI=1S/C27H27IN2O3/c28-18-3-1-2-17(12-18)26(32)29-20-8-7-19-21-13-16-6-9-22(31)24-23(16)27(19,25(20)33-24)10-11-30(21)14-15-4-5-15/h1-3,6-9,12,15,19-21,25,31H,4-5,10-11,13-14H2,(H,29,32)/t19?,20-,21-,25+,27+/m1/s1
InChI Key WTIFKSFIQUZRRN-FMDQGZFPSA-N
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Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 354702232
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