Details of the Drug

General Information of Drug (ID: DMTLOU6)

Drug Name
CLEBOPRIDE
Synonyms
Clebopride; 55905-53-8; Cleboril; Clebopridum [INN-Latin]; Cleboprida [INN-Spanish]; 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide; UNII-I0A84520Y9; LAS 9273; EINECS 259-885-9; C20H24ClN3O2; BRN 0493934; CHEMBL325109; I0A84520Y9; 4-Amino-N-(1-benzyl-4-piperidyl)-5-chloro-o-anisamide; clebopride malate; 4-Amino-5-chloro-2-methoxy-N-(1-benzyl-4-piperidyl)benzamide; Clebopridum; Cleboprida; N-(1'-Benzyl-4'-piperidyl)-2-methoxy-4-amino-5-chlorobenzamide; BENZAMIDE, 4-AMINO-5-CHLORO-2-METHOXY-N-(1-(PHENYLMETHYL)-4
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
ATC Code
A03FA06: CLEBOPRIDE
A03FA: Propulsives
A03F: PROPULSIVES
A03: DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A: ALIMENTARY TRACT AND METABOLISM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 373.9
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H24ClN3O2
IUPAC Name
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide
Canonical SMILES
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N
InChI
InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)
InChIKey
BVPWJMCABCPUQY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2780
ChEBI ID
CHEMBL325109
CAS Number
55905-53-8
UNII
I0A84520Y9
DrugBank ID
DB13511
TTD ID
D0A2BE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [2]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D2 receptor (D2R) DTT DRD2 2.20E-03 -0.51 -1.35
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and structure-affinity relationships of novel N-(1-ethyl-4-methylhexahydro-1,4-diazepin-6-yl)pyridine-3-carboxamides with potent serotoni... J Med Chem. 2003 Feb 27;46(5):702-15.
2 Efficient method for high-throughput virtual screening based on flexible docking: discovery of novel acetylcholinesterase inhibitors. J Med Chem. 2004 Sep 23;47(20):4818-28.