TIOTROPIUM BROMIDE

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Salt-form
ATC R03BB04
UNII L64SXO195N
Parent Compound: TIOTROPIUM

Structure

InChI Key MQLXPRBEAHBZTK-SEINRUQRSA-M
Smiles C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-]
InChI
InChI=1S/C19H22NO4S2.BrH.H2O/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;1H2/q+1;;/p-1/t11-,12-,13+,16-,17+;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24BrNO5S2
Molecular Weight 490.44
AlogP 2.35
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 59.06
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Muscarinic acetylcholine receptor M3 antagonist ANTAGONIST DailyMed
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
- 0.03162-0.41 - 0.0078-0.3162 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 0.41 0.07943 - 69
Homo sapiens
- 0.03162-0.4 - 0.0078-0.3162 -
Rattus norvegicus
- - - 0.15-0.3 44-83

Target Conservation

Protein: Muscarinic acetylcholine receptor M3
Description: Muscarinic acetylcholine receptor M3
Organism : Homo sapiens
P20309 ENSG00000133019

Cross References

Resources Reference
ChEBI 32230
ChEMBL CHEMBL3545181
FDA SRS L64SXO195N
SureChEMBL SCHEMBL155760
CONTENTS