JDTic   

GtoPdb Ligand ID: 7362

Synonyms: compound 10 [PMID: 11495579]
Compound class: Synthetic organic
Comment: JDTic is a potent and selective κ opioid receptor antagonist [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 84.83
Molecular weight 465.3
XLogP 3.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Oc1ccc2c(c1)CNC(C2)C(=O)NC(C(C)C)CN1CCC(C(C1)C)(C)c1cccc(c1)O
Isomeric SMILES Oc1ccc2c(c1)CN[C@H](C2)C(=O)N[C@@H](C(C)C)CN1CC[C@@]([C@H](C1)C)(C)c1cccc(c1)O
InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
InChI Key ZLVXBBHTMQJRSX-VMGNSXQWSA-N
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Molecular structure representations generated using Open Babel