Drug Information

Drug General Information
Drug ID
D0RQ2T
Former ID
DNC004176
Drug Name
Macrocyclic tripeptide motif
Drug Type
Small molecular drug
Indication Discovery agent Investigative [551309]
Structure
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2D MOL

3D MOL
Formula
C36H45N9O8
Canonical SMILES
C1CC2C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC(C(=O)N2C1<br />)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N
InChI
1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-/t24-,26+,27-,28+,29+/m0/s1
InChIKey
CDWXSPKJKIUEQF-SMUYMMTFSA-N
PubChem Compound ID
44331282
Target and Pathway
Target(s) Coagulation factor IIa Target Info Inhibitor [551309]
Trypsin Target Info Inhibitor [551309]
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 551309Novel thrombin inhibitors that are based on a macrocyclic tripeptide motif, Bioorg. Med. Chem. Lett. 6(24):2947-2952 (1996).
Ref 551309Novel thrombin inhibitors that are based on a macrocyclic tripeptide motif, Bioorg. Med. Chem. Lett. 6(24):2947-2952 (1996).

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