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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
ChEMBL Ligand CHEMBL1387323
GtoPdb PubChem SID 252166720
PubChem CID 5442665
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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