ALCURONIUM

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: M03AA01
UNII: S8U3J5W06N

Structure
InChI Key MUQUYTSLDVKIOF-BAURZYLOSA-N
Smile 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

Pharmacology

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

Scaffolds

Cross References

Resources Reference
ChEBI 55313
ChEMBL CHEMBL3305985
DrugBank DB13648
EPA CompTox DTXSID8048234
FDA SRS S8U3J5W06N
PubChem 21158560
SureChEMBL SCHEMBL150079
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