Details of the Drug

General Information of Drug (ID: DMNOBFQ)

Drug Name
Mebeverine
Synonyms
Arluy; Mebeverina; Mebeverinum; Arluy (TN); Mebeverina [INN-Spanish]; Mebeverine (INN); Mebeverine [INN:BAN]; Mebeverinum [INN-Latin]; Mebeverine (USAN)(*hydrochloride*); Veratric acid, 4-[ethyl(p-me; Veratric acid, 4-((ethyl(p-methoxy-alpha-methylphenethyl))amino)butyl ester; Veratric acid, 4-((ethyl(p-methoxy-.alpha.-methylphenethyl))amino)butyl ester; Benzoic acid, 3,4-dimethoxy-, 4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl ester; Benzoic acid, 3,4-dimethoxy-, {4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl} ester; Benzoic acid, 3,4-dimethoxy-, 4-(ethyl(2-(4-methoxyphenyl)-1-methylethyl)amino)butyl ester; 4-(Ethyl(2-(4-methoxyphenyl)-1-methylethyl)amino)butyl 3,4-dimethoxybenzoate;4-(ethyl-(4-methoxy-alpha-methylphenethyl)aminobutyl) veratrate; 4-(ethyl{1-methyl-2-[4-(methyloxy)phenyl]ethyl}amino)butyl 3,4-bis(methyloxy)benzoate; 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate
Indication
Disease Entry ICD 11 Status REF
Irritable bowel syndrome DD91.0 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 429.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H35NO5
IUPAC Name
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate
Canonical SMILES
CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC
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
InChIKey
VYVKHNNGDFVQGA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4031
ChEBI ID
CHEBI:91514
CAS Number
3625-06-7
DrugBank ID
DB12554
TTD ID
D0VU8Q
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD 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 Antagonist [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Potassium voltage-gated channel subfamily H member 2 (KCNH2) OTZX881H KCNH2_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Emerging drugs for irritable bowel syndrome. Expert Opin Emerg Drugs. 2006 May;11(2):293-313.
2 Why are most phospholipidosis inducers also hERG blockers?. Arch Toxicol. 2017 Dec;91(12):3885-3895. doi: 10.1007/s00204-017-1995-9. Epub 2017 May 27.