Details of the Drug

General Information of Drug (ID: DMNLVRS)

Drug Name
RWJ-68354
Synonyms RWJ-68354; CHEMBL115769; 2-(4-FLUOROPHENYL)-4-METHOXY-3-(PYRIDIN-4-YL)-1H-PYRROLO[2,3-B]PYRIDIN-6-AMINE; rwj68354; SCHEMBL149547; BDBM15457; BDBM50215267; AKOS000280165
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 334.3
Topological Polar Surface Area (xlogp) 3.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H15FN4O
IUPAC Name
2-(4-fluorophenyl)-4-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
Canonical SMILES
COC1=CC(=NC2=C1C(=C(N2)C3=CC=C(C=C3)F)C4=CC=NC=C4)N
InChI
InChI=1S/C19H15FN4O/c1-25-14-10-15(21)23-19-17(14)16(11-6-8-22-9-7-11)18(24-19)12-2-4-13(20)5-3-12/h2-10H,1H3,(H3,21,23,24)
InChIKey
ADQZGIYHFQQPRB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9819053
TTD ID
D06NUL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MAP kinase p38 (MAPK12) TTYT93M MK12_HUMAN Inhibitor [1]
Stress-activated protein kinase 2a (p38 alpha) TTQBR95 MK14_HUMAN Inhibitor [1]
Stress-activated protein kinase 2b (p38 beta) TT73U6C MK11_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 Imidazopyrimidines, potent inhibitors of p38 MAP kinase. Bioorg Med Chem Lett. 2003 Feb 10;13(3):347-50.
2 Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
3 Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J. 2000 Oct 1;351(Pt 1):95-105.
4 Optimization of protein kinase CK2 inhibitors derived from 4,5,6,7-tetrabromobenzimidazole. J Med Chem. 2004 Dec 2;47(25):6239-47.
5 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
6 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.
7 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.
8 Agents in development for the treatment of diabetic nephropathy. Expert Opin Emerg Drugs. 2008 Sep;13(3):447-63.
9 P38 MAP kinase inhibitors as potential therapeutics for the treatment of joint degeneration and pain associated with osteoarthritis. J Inflamm (Lond). 2008 Dec 4;5:22.
10 Array BioPharmas ARRY-797 Meets Primary Endpoint in Clinical Proof of Concept Trial in Osteoarthritis Patients Whose Pain is Poorly Controlled by NSAIDs
11 KC706, an Oral p38 MAP Kinase Inhibitor, Increases HDL-C. Circulation. 2007;116:II_126.
12 Synthesis and structure-activity relationship of aminobenzophenones. A novel class of p38 MAP kinase inhibitors with high antiinflammatory activity. J Med Chem. 2003 Dec 18;46(26):5651-62.
13 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.