compound 16 [PMID: 18945615]   Click here for help

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].
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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 5
Topological polar surface area 86.9
Molecular weight 413.19
XLogP 3.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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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 Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-[2-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyridin-4-yl]-1,7-dihydropyrrolo[3,2-e]pyrimidin-4-one
Database Links Click here for help
BindingDB Ligand 30323
ChEMBL Ligand CHEMBL461139
GtoPdb PubChem SID 249565858
PubChem CID 135524168
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