Drug Information

Drug General Information
Drug ID
D06MKE
Former ID
DNC009052
Drug Name
CRX-526
Indication Discovery agent Investigative [529737]
Structure
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2D MOL

3D MOL
Formula
C69H127N2O19P
Canonical SMILES
CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OCC(C(=O)O)NC(=O)CC(CCCC<br />CCCCCCC)OC(=O)CCCCC)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)<br />OC(=O)CCCCC)OC(=O)CCCCC
InChI
1S/C69H127N2O19P/c1-7-13-19-22-25-28-31-34-40-43-54(85-61(75)46-37-16-10-4)49-59(73)70-57(68(79)80)53-84-69-65(71-60(74)50-55(86-62(76)47-38-17-11-5)44-41-35-32-29-26-23-20-14-8-2)67(66(58(52-72)88-69)90-91(81,82)83)89-64(78)51-56(87-63(77)48-39-18-12-6)45-42-36-33-30-27-24-21-15-9-3/h54-58,65-67,69,72H,7-53H2,1-6H3,(H,70,73)(H,71,74)(H,79,80)(H2,81,82,83)/t54-,55-,56-,57+,58-,65-,66-,67-,69-/m1/s1
InChIKey
PRIXXGNJDNLMBH-DPGPRPECSA-N
PubChem Compound ID
24849153
Target and Pathway
Target(s) Toll-like receptor 4 Target Info Inhibitor [529737]
KEGG Pathway NF-kappa B signaling pathway
HIF-1 signaling pathway
Phagosome
PI3K-Akt signaling pathway
Toll-like receptor signaling pathway
Pathogenic Escherichia coli infection
Salmonella infection
Pertussis
Legionellosis
Leishmaniasis
Chagas disease (American trypanosomiasis)
Malaria
Toxoplasmosis
Amoebiasis
Tuberculosis
Hepatitis B
Measles
Influenza A
Proteoglycans in cancer
Inflammatory bowel disease (IBD)
Rheumatoid arthritis
NetPath Pathway IL5 Signaling Pathway
IL2 Signaling Pathway
IL4 Signaling Pathway
PANTHER Pathway Toll receptor signaling pathway
Pathway Interaction Database Endogenous TLR signaling
Reactome Ligand-dependent caspase activation
Toll Like Receptor 4 (TLR4) Cascade
MyD88:Mal cascade initiated on plasma membrane
MyD88-independent TLR3/TLR4 cascade
TRIF-mediated programmed cell death
MyD88 deficiency (TLR2/4)
IRAK4 deficiency (TLR2/4)
Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon
IKK complex recruitment mediated by RIP1
TRAF6 mediated induction of TAK1 complex
WikiPathways Toll-like receptor signaling pathway
Toll-Like Receptors Cascades
MyD88:Mal cascade initiated on plasma membrane
MyD88-independent cascade
Primary Focal Segmental Glomerulosclerosis FSGS
Spinal Cord Injury
Corticotropin-releasing hormone
Pathogenic Escherichia coli infection
Regulation of toll-like receptor signaling pathway
References
Ref 529737Bioorg Med Chem Lett. 2008 Oct 15;18(20):5350-4. Epub 2008 Sep 19.The 'Ethereal' nature of TLR4 agonism and antagonism in the AGP class of lipid A mimetics.
Ref 529737Bioorg Med Chem Lett. 2008 Oct 15;18(20):5350-4. Epub 2008 Sep 19.The 'Ethereal' nature of TLR4 agonism and antagonism in the AGP class of lipid A mimetics.

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