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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1182657
CHEMBL1182657
Compound Name TIOTROPIUM
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H22NO4S2+

Additional synonyms for CHEMBL1182657 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+]1(C)[C@@H]2C[C@@H](C[C@@H]1[C@H]3O[C@@H]23)OC(=O)C(O)(c ...
Download SMILES
Standard InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17 ...
Download InChI
Standard InChI Key LERNTVKEWCAPOY-USXSHJJOSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1182657

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
392.5 392.0985 2.35 4 59.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.27 - -1.12 -1.12 2 26 0.49

Structural Alerts

There are 10 structural alerts for CHEMBL1182657. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LERNTVKEWCAPOY-USXSHJJOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1182657



BindingDB 50296345
ZINC ZINC000101144764

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LERNTVKEWCAPOY-USXSHJJOSA-N spacer
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