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]
Rheumatoid arthritis FA20 Phase 2a [1]
Inflammation 1A00-CA43.1 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 404.3
Logarithm of the Partition Coefficient (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
PubChem CID
10341154
ChEBI ID
CHEBI:94489
CAS Number
745833-23-2
DrugBank ID
DB05470
TTD ID
D0D9AH
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 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.