alcuronium   Click here for help

GtoPdb Ligand ID: 341

Comment: The INN-assigned compound is in complex with chloride. However, as our data is derived from use of the 'parent' compound rather than the complex, it is this structure we have chosen to display and to which the majority of the links in the table above refer to. There is some ambiguity as to the exact stereochemistry of alcuronium. CID 5360723 represents an alternative isomer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 46.94
Molecular weight 666.39
XLogP 2.9
No. Lipinski's rules broken 0
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Canonical SMILES C=CC[N+]12CCC34C2CC(C(=CCO)C1)C1=CN2c5ccccc5C56C2C(=CN(C31)c1c4cccc1)C1CC6[N+](CC1=CCO)(CC5)CC=C
Isomeric SMILES C=CC[N+]12CC[C@@]34[C@@H]2C[C@@H](C(=CCO)C1)C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6[N+](CC1=CCO)(CC5)CC=C
InChI InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13?,30-14?,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47?,48?/m0/s1
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
2166 alcuronium chloride
Database Links Click here for help
Specialist databases
GPCRdb Ligand alcuronium
Other databases
CAS Registry No. 23214-96-2 (source: Scifinder)
GtoPdb PubChem SID 135652664
PubChem CID 5311001
Search Google for chemical match using the InChIKey MUQUYTSLDVKIOF-NCQXAQDZSA-N
Search Google for chemicals with the same backbone MUQUYTSLDVKIOF
Search PubMed clinical trials alcuronium chloride
Search PubMed titles alcuronium chloride
Search PubMed titles/abstracts alcuronium chloride
UniChem Compound Search for chemical match using the InChIKey MUQUYTSLDVKIOF-NCQXAQDZSA-N
UniChem Connectivity Search for chemical match using the InChIKey MUQUYTSLDVKIOF-NCQXAQDZSA-N
Wikipedia Alcuronium_chloride