Details of the Drug

General Information of Drug (ID: DM4IABG)

Drug Name
PMID17480064C16
Synonyms 724711-21-1; 3fhr; 2jbp; 2jbo; P4O; Pyrrolopyridine, 16; Kinome_3179; 3r2y; GTPL8177; BDBM30185; ZINC16052855; AKOS027322581; DB08358; KB-19275; DB-013997; FT-0745988
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.4
Topological Polar Surface Area (xlogp) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H16N4O
IUPAC Name
2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Canonical SMILES
C1CNC(=O)C2=C1NC(=C2)C3=CC(=NC=C3)C4=CC5=CC=CC=C5N=C4
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)
InChIKey
OWFLADWRSCINST-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10389239
DrugBank ID
DB08358
TTD ID
D0EW9J

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MAPK-activated protein kinase 2 (MAPKAPK2) TTMUG9D MAPK2_HUMAN Inhibitor [1]
MAPK-activated protein kinase 3 (MAPKAPK3) TTFS4VU MAPK3_HUMAN Inhibitor [1]
MAPK-activated protein kinase 5 (MAPKAPK5) TT3UJ7Z MAPK5_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
MAPK-activated protein kinase 5 (MAPKAPK5) DTT MAPKAPK5 5.33E-03 0.87 1.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Pyrrolopyridine inhibitors of mitogen-activated protein kinase-activated protein kinase 2 (MK-2). J Med Chem. 2007 May 31;50(11):2647-54.
2 National Cancer Institute Drug Dictionary (drug id 577812).
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2094).
4 Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2). Bioorg Med Chem. 2009 May 1;17(9):3342-51.
5 A benzothiophene inhibitor of mitogen-activated protein kinase-activated protein kinase 2 inhibits tumor necrosis factor alpha production and has oral anti-inflammatory efficacy in acute and chronic models of inflammation. J Pharmacol Exp Ther. 2010 Jun;333(3):797-807.
6 Synthesis and in vivo activity of MK2 and MK2 substrate-selective p38alpha(MAPK) inhibitors in Werner syndrome cells. Bioorg Med Chem Lett. 2007 Dec 15;17(24):6832-5.
7 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2096).