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]
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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: CHEBI:92309
CAS Number: 55905-53-8
DrugBank ID: DB13511
TTD ID: D0A2BE

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]

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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	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.
3	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.