Details of the Drug

General Information of Drug (ID: DMKJDR6)

Drug Name

VX-702

Synonyms

ST51054128; I14-1965; EC-000.2363; 6-[carbamoyl-(2,6-difluorophenyl)amino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Coronary artery disease	BA80	Phase 2a	[1], [2]
Rheumatoid arthritis	FA20	Phase 2a	[1], [2]
Inflammation	1A00-CA43.1	Phase 1	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

404.3

Topological Polar Surface Area (xlogp)

2.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C19H12F4N4O2
IUPAC Name: 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxamide
Canonical SMILES: C1=CC(=C(C(=C1)F)N(C2=NC(=C(C=C2)C(=O)N)C3=C(C=C(C=C3)F)F)C(=O)N)F
InChI: InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
InChIKey: FYSRKRZDBHOFAY-UHFFFAOYSA-N

Cross-matching ID

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	Modulator	[3], [4]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

ICD Disease Classification

15 Disease of the musculoskeletal system/connective tissue

Disease Class

ICD-11: FA20 Rheumatoid arthritis

The Studied Tissue

Synovial tissue

The Studied Disease

Rheumatoid arthritis [ICD-11:FA20]

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	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. (Ligand id: 6059).
2	Emerging drugs for rheumatoid arthritis. Expert Opin Emerg Drugs. 2008 Mar;13(1):175-96.
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	Comparative renal excretion of VX-702, a novel p38 MAPK inhibitor, and methotrexate in the perfused rat kidney model. Drug Dev Ind Pharm. 2010 Mar;36(3):315-22.
5	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
6	Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
7	c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.