Details of the Drug

General Information of Drug (ID: DMZHPNE)

Drug Name
Cimetropium bromide
Synonyms Alginor (TN)
Indication
Disease Entry ICD 11 Status REF
Gastric motility disorder DA21 Approved [1]
Spasm MB47.3 Approved [1]
ATC Code
A03BB05: Cimetropium bromide
A03BB: Belladonna alkaloids, semisynthetic, quaternary ammonium compounds
A03B: BELLADONNA AND DERIVATIVES, PLAIN
A03: DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A: ALIMENTARY TRACT AND METABOLISM
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 438.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 7
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C21H28BrNO4
IUPAC Name
[(1R,2R,4S,5S)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide
Canonical SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)CC5CC5.[Br-]
InChI
InChI=1S/C21H28NO4.BrH/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14;/h2-6,13,15-20,23H,7-12H2,1H3;1H/q+1;/p-1/t15?,16-,17-,18+,19-,20+,22?;/m1./s1
InChIKey
WDURTRGFUGAJHA-HNHWXVNLSA-M
Cross-matching ID
PubChem CID
20054870
CAS Number
51598-60-8
TTD ID
D02KIE
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M5 (CHRM5) TTH18TF ACM5_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.