Drug Information

Drug General Information
Drug ID
D09OBJ
Former ID
DNC004622
Drug Name
RWJ-50353
Drug Type
Small molecular drug
Indication Discovery agent Investigative [529193]
Structure
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2D MOL

3D MOL
Formula
C28H35N7O3S
Canonical SMILES
CNC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)C3<br />=NC4=CC=CC=C4S3
InChI
1S/C28H35N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-/m0/s1
InChIKey
QRBIRSCLEVEODD-BDTNDASRSA-N
PubChem Compound ID
9872263
Target and Pathway
Target(s) Coagulation factor IIa Target Info Inhibitor [529193]
Trypsin Target Info Inhibitor [527480]
KEGG Pathway Neuroactive ligand-receptor interaction
Complement and coagulation cascades
Regulation of actin cytoskeletonhsa04080:Neuroactive ligand-receptor interaction
Pancreatic secretion
Protein digestion and absorption
Influenza A
NetPath Pathway TCR Signaling Pathway
PANTHER Pathway Blood coagulation
Pathway Interaction Database Thrombin/protease-activated receptor (PAR) pathway
Angiopoietin receptor Tie2-mediated signaling
FOXA2 and FOXA3 transcription factor networks
PAR4-mediated thrombin signaling events
Syndecan-4-mediated signaling events
PAR1-mediated thrombin signaling events
PathWhiz Pathway Vitamin K Metabolism
Coagulation
Reactome Intrinsic Pathway of Fibrin Clot Formation
Common Pathway of Fibrin Clot Formation
Gamma-carboxylation of protein precursors
Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus
Removal of aminoterminal propeptides from gamma-carboxylated proteins
Cell surface interactions at the vascular wall
Peptide ligand-binding receptors
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs)
G alpha (q) signalling events
Thrombin signalling through proteinase activated receptors (PARs)R-HSA-1592389:Activation of Matrix Metalloproteinases
Cobalamin (Cbl, vitamin B12) transport and metabolism
WikiPathways Complement and Coagulation Cascades
Regulation of Actin Cytoskeleton
IL1 and megakaryotyces in obesity
Regulation of Insulin-like Growth Factor (IGF) Transport and Uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs)
PTM: gamma carboxylation, hypusine formation and arylsulfatase activation
Blood Clotting Cascade
Gastrin-CREB signalling pathway via PKC and MAPK
Thrombin signalling through proteinase activated receptors (PARs)
Platelet Aggregation (Plug Formation)
GPCR ligand binding
GPCR downstream signaling
Formation of Fibrin Clot (Clotting Cascade)
Cell surface interactions at the vascular wall
Folate Metabolism
Vitamin B12 Metabolism
Selenium Micronutrient NetworkWP2769:Activation of Matrix Metalloproteinases
References
Ref 529193Bioorg Med Chem. 2008 Feb 15;16(4):1562-95. Epub 2007 Nov 6.Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality.
Ref 527480J Med Chem. 2005 Mar 24;48(6):1984-2008.In-depth study of tripeptide-based alpha-ketoheterocycles as inhibitors of thrombin. Effective utilization of the S1' subsite and its implications to structure-based drug design.
Ref 529193Bioorg Med Chem. 2008 Feb 15;16(4):1562-95. Epub 2007 Nov 6.Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality.

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