Details of the Drug

General Information of Drug (ID: DMYQDXO)

Drug Name
PMID22521646C12
Synonyms GTPL8125; BDBM50420761
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) 364.4
Topological Polar Surface Area (xlogp) 4.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H21FN4O
IUPAC Name
N-cyclopropyl-3-fluoro-4-methyl-5-[3-(1-methylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
Canonical SMILES
CC1=C(C=C(C=C1F)C(=O)NC2CC2)C3=CC4=NN=C(N4C=C3)C5(CC5)C
InChI
InChI=1S/C21H21FN4O/c1-12-16(9-14(10-17(12)22)19(27)23-15-3-4-15)13-5-8-26-18(11-13)24-25-20(26)21(2)6-7-21/h5,8-11,15H,3-4,6-7H2,1-2H3,(H,23,27)
InChIKey
REGFSKAVJRCHTE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25060878
TTD ID
D09OKU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Stress-activated protein kinase 2a (p38 alpha) TTQBR95 MK14_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
Stress-activated protein kinase 2a (p38 alpha) DTT MAPK14 7.98E-04 1.33 2.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel triazolopyridylbenzamides as potent and selective p38alpha inhibitors. Bioorg Med Chem Lett. 2012 May 15;22(10):3431-6.
2 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
3 Efficacy, pharmacodynamics, and safety of VX-702, a novel p38 MAPK inhibitor, in rheumatoid arthritis: results of two randomized, double-blind, placebo-controlled clinical studies. Arthritis Rheum. 2009 May;60(5):1232-41.
4 Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
5 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.