IS20   Click here for help

GtoPdb Ligand ID: 8518

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 80.32
Molecular weight 387.16
XLogP 3.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C=C(C(=O)NCc1cccnc1)NC(=O)c1ccccc1
Isomeric SMILES COc1ccc(cc1)/C=C(/C(=O)NCc1cccnc1)\NC(=O)c1ccccc1
InChI InChI=1S/C23H21N3O3/c1-29-20-11-9-17(10-12-20)14-21(26-22(27)19-7-3-2-4-8-19)23(28)25-16-18-6-5-13-24-15-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-14-
InChI Key KKDANILRTKQMGA-STZFKDTASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
Database Links Click here for help
Specialist databases
GPCRdb Ligand IS20
Other databases
ChEMBL Ligand CHEMBL1387323
GtoPdb PubChem SID 252166720
PubChem CID 5442665
Search Google for chemical match using the InChIKey KKDANILRTKQMGA-STZFKDTASA-N
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UniChem Compound Search for chemical match using the InChIKey KKDANILRTKQMGA-STZFKDTASA-N
UniChem Connectivity Search for chemical match using the InChIKey KKDANILRTKQMGA-STZFKDTASA-N