TIOTROPIUM BROMIDE

Search structure
Trade Names:
Synonyms:
Status: Approved (2004)
Entry Type: Small molecule
Molecule Category: Parent
ATC: R03BB04
UNII: L64SXO195N
Parent Compound: TIOTROPIUM

Structure
InChI Key MQLXPRBEAHBZTK-SEINRUQRSA-M
Smile C[N+]1(C)[C@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21.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

Action Mechanism of Action Reference
ANTAGONIST Muscarinic acetylcholine receptor M3 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
- 0-0 - 0-0 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Bronchitis, Chronic 4 D029481 ClinicalTrials
Cystic Fibrosis 2 D003550 ClinicalTrials
Spinal Cord Injuries 2 D013119 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Renal Insufficiency 1 D051437 ClinicalTrials

Related Entries

Scaffolds

Parent
Mixture

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Respiratory, thoracic and mediastinal disorders
22.93
Cardiac disorders
10.23
General disorders and administration site conditions
8.63
Injury, poisoning and procedural complications
8.14
Nervous system disorders
6.77
Gastrointestinal disorders
5.89
Product issues
5.57
Infections and infestations
5.25
Psychiatric disorders
3.9
Vascular disorders
3.66
Musculoskeletal and connective tissue disorders
3.28
Eye disorders
2.68
Investigations
2.49
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
2.02

Cross References

Resources Reference
ChEBI 32230
ChEMBL CHEMBL3545181
FDA SRS L64SXO195N
SureChEMBL SCHEMBL155760
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