pancuronium   

GtoPdb Ligand ID: 4001

Synonyms: Pavulon®
pancuronium is an approved drug (FDA (1990))
Compound class: Synthetic organic
Comment: Pancuronium is a non-depolarizing curare-mimetic muscle relaxant, whose main action is as competitive acetylcholine antagonist at nicotinic acetylcholine receptors at neuromuscular junctions. Pancuronium is notoriously one of the components of the lethal injection in administration of the death penalty.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 52.6
Molecular weight 572.46
XLogP 6.59
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)OC1CC2CCC3C(C2(CC1[N+]1(C)CCCCC1)C)CCC1(C3CC(C1OC(=O)C)[N+]1(C)CCCCC1)C
Isomeric SMILES CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C
InChI InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChI Key GVEAYVLWDAFXET-XGHATYIMSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1990))
IUPAC Name
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-13-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl]-1-methylpiperidin-1-ium
International Nonproprietary Names
INN number INN
2489 pancuronium bromide
Synonyms
Pavulon®
Database Links
CAS Registry No. 15500-66-0 (source: Scifinder)
ChEMBL Ligand CHEMBL185073
DrugBank Ligand DB01337
DrugCentral Ligand 2052
GtoPdb PubChem SID 178100827
PubChem CID 441289
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Search UniChem for chemical match using the InChIKey GVEAYVLWDAFXET-XGHATYIMSA-N
Search UniChem for chemicals with the same backbone GVEAYVLWDAFXET
Wikipedia Pancuronium_bromide