eticlopride   Click here for help

GtoPdb Ligand ID: 966

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 61.8
Molecular weight 340.16
XLogP 3.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN1CCCC1CNC(=O)c1c(O)c(CC)cc(c1OC)Cl
Isomeric SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(c1OC)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
InChI Key AADCDMQTJNYOSS-LBPRGKRZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-chloro-3-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide
International Nonproprietary Names Click here for help
INN number INN
5641 eticlopride
Database Links Click here for help
BindingDB Ligand 50007518
CAS Registry No. 84226-12-0 (source: Scifinder)
ChEMBL Ligand CHEMBL8946
GtoPdb PubChem SID 135650243
PubChem CID 57267
RCSB PDB Ligand ETQ
Search Google for chemical match using the InChIKey AADCDMQTJNYOSS-LBPRGKRZSA-N
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Search PubMed clinical trials eticlopride
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Search PubMed titles/abstracts eticlopride
Search UniChem for chemical match using the InChIKey AADCDMQTJNYOSS-LBPRGKRZSA-N
Search UniChem for chemicals with the same backbone AADCDMQTJNYOSS
SynPHARM 2633 (in complex with D3 receptor)
Wikipedia Eticlopride