Details of the Drug

General Information of Drug (ID: DM4FW3H)

Drug Name

ETICLOPRIDE

Synonyms

Eticlopride; Eticlopride [INN]; Eticlopridum [Latin]; Eticloprida [Spanish]; CHEMBL8946; UNII-J8M468HBH4; J8M468HBH4; FLB 131; FLB-131; 3-Chloro-5-Ethyl-N-{[(2s)-1-Ethylpyrrolidin-2-Yl]methyl}-6-Hydroxy-2-Methoxybenzamide; C17H25ClN2O3; 5-chloro-3-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide; (-)-(S)-5-Chloro-3-ethyl-N-((1-ethyl-2-pyrrolidinyl)methyl)-6-methoxysalicylamide; NCGC00016963-01; NCGC00161393-01; CAS-97612-24-3; Eticlopridum; Eticloprida; Prestwick3_000932; ETICLOPRIDE,S(-); AC1L1MN4

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

340.8

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H25ClN2O3
IUPAC Name: 5-chloro-3-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide
Canonical SMILES: CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)Cl
InChI: InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKey: AADCDMQTJNYOSS-LBPRGKRZSA-N

Cross-matching ID

PubChem CID: 57267
ChEBI ID: CHEBI:92874
CAS Number: 84226-12-0
DrugBank ID: DB15492
TTD ID: D03KUH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
D(3) dopamine receptor (DRD3)	OT0OFFKB	DRD3_HUMAN	Protein Interaction/Cellular Processes	[3]
Nuclear receptor subfamily 1 group I member 2 (NR1I2)	OTC5U0N5	NR1I2_HUMAN	Gene/Protein Processing	[4]

------------------------------------------------------------------------------------

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	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 966).
2	Potential antipsychotic agents 5. Synthesis and antidopaminergic properties of substituted 5,6-dimethoxysalicylamides and related compounds. J Med Chem. 1990 Apr;33(4):1155-63.
3	Characterizing fucoxanthin as a selective dopamine D(3)/D(4) receptor agonist: Relevance to Parkinson's disease. Chem Biol Interact. 2019 Sep 1;310:108757. doi: 10.1016/j.cbi.2019.108757. Epub 2019 Jul 16.
4	Screening of a chemical library reveals novel PXR-activating pharmacologic compounds. Toxicol Lett. 2015 Jan 5;232(1):193-202. doi: 10.1016/j.toxlet.2014.10.009. Epub 2014 Oct 16.