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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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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
Search Google for chemical match using the InChIKey GVEAYVLWDAFXET-XGHATYIMSA-N
Search Google for chemicals with the same backbone GVEAYVLWDAFXET
Search PubMed clinical trials pancuronium bromide
Search PubMed titles pancuronium bromide
Search PubMed titles/abstracts pancuronium bromide
UniChem Compound Search for chemical match using the InChIKey GVEAYVLWDAFXET-XGHATYIMSA-N
UniChem Connectivity Search for chemical match using the InChIKey GVEAYVLWDAFXET-XGHATYIMSA-N
Wikipedia Pancuronium_bromide