ALCURONIUM

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Search structure


Synonyms	Alcuronium Alcuronium cation Alcuronium ion Diallylnortoxiferine N,n'-diallylnortoxiferinium
Status
Molecule Category	Free-form
ATC	M03AA01
UNII	S8U3J5W06N
EPA CompTox	DTXSID8048234


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	MUQUYTSLDVKIOF-CHJKCJHBSA-N
Smiles	C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C44H50N4O2+2
Molecular Weight	666.91
AlogP	5.48
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	46.94
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	50.0

Bioactivity

Mechanism of Action	Action	Reference
Muscarinic acetylcholine receptor M2 positive allosteric modulator	POSITIVE ALLOSTERIC MODULATOR	PubMed PubMed PubMed PubMed PubMed


Protein: Muscarinic acetylcholine receptor M2 Description: Muscarinic acetylcholine receptor M2 Organism : Homo sapiens P08172 ENSG00000181072

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor	2	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]epibatidine from Torpedo californica muscle-type nAChR after 90 mins by liquid scintillation counting	Torpedo californica	234.0 nM
Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting	Sus scrofa	2.0 nM

Cross References

Resources	Reference
ChEBI	55313
ChEMBL	CHEMBL3305985
DrugBank	DB13648
FDA SRS	S8U3J5W06N
PubChem	21158560
SureChEMBL	SCHEMBL150079

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).