α3IA   

GtoPdb Ligand ID: 4094

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 70.42
Molecular weight 350.13
XLogP 4.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1)c1cc(C(=O)OC)c(=O)n(c1c1ccncc1)C
Isomeric SMILES COc1ccc(cc1)c1cc(C(=O)OC)c(=O)n(c1c1ccncc1)C
InChI InChI=1S/C20H18N2O4/c1-22-18(14-8-10-21-11-9-14)16(12-17(19(22)23)20(24)26-3)13-4-6-15(25-2)7-5-13/h4-12H,1-3H3
InChI Key LENMNEQXCQXJHV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
methyl 5-(4-methoxyphenyl)-1-methyl-2-oxo-6-(pyridin-4-yl)-1,2-dihydropyridine-3-carboxylate
Database Links
ChEMBL Ligand CHEMBL413325
GtoPdb PubChem SID 178100917
PubChem CID 11824289
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