MRS1097   Click here for help

GtoPdb Ligand ID: 467

Synonyms: MRS-1097
Compound class: Synthetic organic
Comment: The ChEMBL entry linked to above represents an alternative tautomer.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 64.63
Molecular weight 417.19
XLogP 7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCOC(=O)C1=C(C)NC(=C(C1C=Cc1ccccc1)C(=O)OCC)c1ccccc1
Isomeric SMILES CCOC(=O)C1=C(C)NC(=C(C1/C=C/c1ccccc1)C(=O)OCC)c1ccccc1
InChI InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21,27H,4-5H2,1-3H3/b17-16+
InChI Key XCXCNPNUEPMYRS-WUKNDPDISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3,5-diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms Click here for help
MRS-1097
Database Links Click here for help
BindingDB Ligand 50052385
ChEMBL Ligand CHEMBL315984
GtoPdb PubChem SID 135650643
PubChem CID 9953766
Search Google for chemical match using the InChIKey XCXCNPNUEPMYRS-WUKNDPDISA-N
Search Google for chemicals with the same backbone XCXCNPNUEPMYRS
Search UniChem for chemical match using the InChIKey XCXCNPNUEPMYRS-WUKNDPDISA-N
Search UniChem for chemicals with the same backbone XCXCNPNUEPMYRS