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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200383
CHEMBL1200383
Compound Name BENZTROPINE MESYLATE
ChEMBL Synonyms BENZTROPINE MESILATE | BENZATROPINE MESILATE | BENZTROPINE MESYLATE | COGENTIN | BENZTROPINE
Max Phase 4 (Approved)
Trade Names BENZTROPINE MESYLATE | COGENTIN
Molecular Formula C22H29NO4S

Additional synonyms for CHEMBL1200383 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)O
Standard InChI InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23 ...
Download InChI
Standard InChI Key CPFJLLXFNPCTDW-BWSPSPBFSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200383

Molecule Features

CHEMBL1200383 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M1 antagonist Muscarinic acetylcholine receptor M1 FDA ISBN

Clinical Data

ClinicalTrials.gov BENZTROPINE MESYLATE
The Cochrane Collaboration BENZTROPINE MESYLATE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1200383. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL304 Norepinephrine transporter Rattus norvegicus 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.999
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.998
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.993
CHEMBL228 Serotonin transporter Homo sapiens 0.989
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.953
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.918
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.764
CHEMBL240 HERG Homo sapiens 0.476



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL304 Norepinephrine transporter Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.999
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.994
CHEMBL6184 Transporter Rattus norvegicus 0.987
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.863
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.819
CHEMBL237 Kappa opioid receptor Homo sapiens 0.776
CHEMBL233 Mu opioid receptor Homo sapiens 0.704
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.696
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.414
CHEMBL240 HERG Homo sapiens 0.339
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.296

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
307.4 307.1936 4.42 4 12.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.54 4.03 1.21 2 23 0.83

Structural Alerts

There are no structural alerts for CHEMBL1200383

Compound Cross References

ChemSpider ChemSpider:CPFJLLXFNPCTDW-BWSPSPBFSA-N
DailyMed benztropine mesylate
PubChem SID: 144203579

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200383



ACToR 132-17-2
ChEBI 3049
ChemicalBook CB2742553
eMolecules 36552973
EPA CompTox Dashboard DTXSID0045096
FDA SRS WMJ8TL7510
MolPort MolPort-023-278-114
Selleck benztropine-mesylate
SureChEMBL SCHEMBL41808

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