compound 16 [PMID: 17480064]   

GtoPdb Ligand ID: 8177

Compound class: Synthetic organic
Comment: Compound 16 is reported as a novel, potent and selective inhibitor of mitogen-activated protein kinase-activated protein kinase 2 (MK-2) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 70.67
Molecular weight 340.13
XLogP 3.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1NCCc2c1cc([nH]2)c1ccnc(c1)c1cnc2c(c1)cccc2
Isomeric SMILES O=C1NCCc2c1cc([nH]2)c1ccnc(c1)c1cnc2c(c1)cccc2
InChI InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)
InChI Key OWFLADWRSCINST-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Database Links
ChEMBL Ligand CHEMBL226403
GtoPdb PubChem SID 249565857
PubChem CID 10389239
RCSB PDB Ligand P4O
Search Google for chemical match using the InChIKey OWFLADWRSCINST-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey OWFLADWRSCINST-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OWFLADWRSCINST
SynPHARM 81673 (in complex with mitogen-activated protein kinase-activated protein kinase 2)