Structure

InChI Key JRRNZNSGDSFFIR-UHFFFAOYSA-M
Smiles C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChI
InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26BrNO3
Molecular Weight 420.35
AlogP 2.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Muscarinic acetylcholine receptor M1 antagonist ANTAGONIST ISBN PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 106.06-121.77
Homo sapiens
- - - 0.68-5.3 59.5

Target Conservation

Protein: Muscarinic acetylcholine receptor M1

Description: Muscarinic acetylcholine receptor M1

Organism : Homo sapiens

P11229 ENSG00000168539
Protein: Muscarinic acetylcholine receptor M3

Description: Muscarinic acetylcholine receptor M3

Organism : Homo sapiens

P20309 ENSG00000133019

Cross References

Resources Reference
ChEBI 6753
ChEMBL CHEMBL1724
FDA SRS APX8D32IX1
PubChem 6461
SureChEMBL SCHEMBL99030