mebeverine   Click here for help

GtoPdb Ligand ID: 9011

Synonyms: Colofac® | CSAG-144 | Duspatalin®
Approved drug
mebeverine is an approved drug (UK (1978))
Compound class: Synthetic organic
Comment: Mebeverine is a musculotropic antispasmodic drug. Marketed formulations contain the hydrochloride salt (PubChem CID 17683) which is sometimes combined with ispaghula husk (sold as Fybogel®) to add fibre to the gut contents.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 14
Topological polar surface area 57.23
Molecular weight 429.25
XLogP 4.75
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)CC(N(CCCCOC(=O)c1ccc(c(c1)OC)OC)CC)C
Isomeric SMILES COc1ccc(cc1)CC(N(CCCCOC(=O)c1ccc(c(c1)OC)OC)CC)C
InChI InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
InChI Key VYVKHNNGDFVQGA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (UK (1978))
IUPAC Name Click here for help
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate
International Nonproprietary Names Click here for help
INN number INN
1191 mebeverine
Synonyms Click here for help
Colofac® | CSAG-144 | Duspatalin®
Database Links Click here for help
CAS Registry No. 3625-06-7
ChEMBL Ligand CHEMBL282121
DrugCentral Ligand 1642
GtoPdb PubChem SID 310264789
PubChem CID 4031
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