pancuronium   Click here for help

GtoPdb Ligand ID: 4001

Synonyms: Pavulon®
Approved drug
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
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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
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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 Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1990))
IUPAC Name Click here for help
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 Click here for help
INN number INN
2489 pancuronium bromide
Synonyms Click here for help
Pavulon®
Database Links Click here for help
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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Wikipedia Pancuronium_bromide