compound 16 [PMID: 18945615]   

GtoPdb Ligand ID: 8178

Compound class: Synthetic organic
Comment: Compound 16 is reported as a potent mitogen-activated protein kinase-activated protein kinase 2 (MK2) inhibitor [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 86.9
Molecular weight 413.19
XLogP 3.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=c1[nH]cnc2c1cc([nH]2)c1ccnc(c1)C=Cc1ccc(cc1)CN1CCOCC1
Isomeric SMILES O=c1[nH]cnc2c1cc([nH]2)c1ccnc(c1)/C=C/c1ccc(cc1)CN1CCOCC1
InChI InChI=1S/C24H23N5O2/c30-24-21-14-22(28-23(21)26-16-27-24)19-7-8-25-20(13-19)6-5-17-1-3-18(4-2-17)15-29-9-11-31-12-10-29/h1-8,13-14,16H,9-12,15H2,(H2,26,27,28,30)/b6-5+
InChI Key AWZFCQRICMFIES-AATRIKPKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-[2-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyridin-4-yl]-1,7-dihydropyrrolo[3,2-e]pyrimidin-4-one
Database Links
BindingDB Ligand 30323
ChEMBL Ligand CHEMBL461139
GtoPdb PubChem SID 249565858
PubChem CID 16119710
Search Google for chemical match using the InChIKey AWZFCQRICMFIES-AATRIKPKSA-N
Search Google for chemicals with the same backbone AWZFCQRICMFIES
Search UniChem for chemical match using the InChIKey AWZFCQRICMFIES-AATRIKPKSA-N
Search UniChem for chemicals with the same backbone AWZFCQRICMFIES