TIOTROPIUM

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Synonyms
Status
Molecule Category Free-form
UNII 0EB439235F

Structure

InChI Key LERNTVKEWCAPOY-DZZGSBJMSA-N
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
InChI
InChI=1S/C19H22NO4S2/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/q+1/t11-,12-,13+,16-,17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22NO4S2+
Molecular Weight 392.52
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

Metabolites Network

visNetwork

Pharmacology

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 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 99
Homo sapiens
- - - 0.03162 -

Related Entries

Cross References

Resources Reference
ChEBI 90960
ChEMBL CHEMBL1900528
DrugBank DB01409
FDA SRS 0EB439235F
Guide to Pharmacology 367
PDB 0HK
SureChEMBL SCHEMBL4662461
ZINC ZINC000100008319
CONTENTS