Drug Information

Drug General Information
Drug ID
D0M1AC
Former ID
DNC009167
Drug Name
Cyclotheonamide E4
Drug Type
Small molecular drug
Indication Discovery agent Investigative [526298]
Structure
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2D MOL

3D MOL
Formula
C41H62N10O9
Canonical SMILES
CCC(C)CC(=O)NC(C)C(=O)NC1CNC(=O)C=CC(NC(=O)C(NC(=O)C(=O<br />)C(NC(=O)C2CCCN2C1=O)CCCN=C(N)N)C(C)CC)CC3=CC=C(C=C3)O
InChI
1S/C41H62N10O9/c1-6-23(3)20-33(54)46-25(5)36(56)49-30-22-45-32(53)17-14-27(21-26-12-15-28(52)16-13-26)47-38(58)34(24(4)7-2)50-39(59)35(55)29(10-8-18-44-41(42)43)48-37(57)31-11-9-19-51(31)40(30)60/h12-17,23-25,27,29-31,34,52H,6-11,18-22H2,1-5H3,(H,45,53)(H,46,54)(H,47,58)(H,48,57)(H,49,56)(H,50,59)(H4,42,43,44)/b17-14+/t23?,24-,25+,27-,29+,30+,31+,34+/m1/s1
InChIKey
SJGLOQSIMVYUEK-BJQFAPFESA-N
PubChem Compound ID
44584172
Target and Pathway
Target(s) Coagulation factor IIa Target Info Inhibitor [526298]
KEGG Pathway Neuroactive ligand-receptor interaction
Complement and coagulation cascades
Regulation of actin cytoskeleton
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)
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 Network
References
Ref 526298J Nat Prod. 2002 Mar;65(3):259-61.Cyclotheonamide E4 and E5, new potent tryptase inhibitors from an Ircinia species of sponge.
Ref 526298J Nat Prod. 2002 Mar;65(3):259-61.Cyclotheonamide E4 and E5, new potent tryptase inhibitors from an Ircinia species of sponge.

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