Tìm theo
Eritoran
Thuốc Gốc
Small Molecule
CAS: 185954-98-7
CTHH: C66H122N2Na4O19P2
PTK: 1401.5835
Eritoran is a structural analogue of the lipid A portion of lipopolysaccharide (LPS). It is being developed by Eisai Research Institute of Boston for the treatment of severe sepsis.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C66H122N2Na4O19P2
Phân tử khối
1401.5835
Monoisotopic mass
1400.770781456
InChI
InChI=1S/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1
InChI Key
InChIKey=FEMINZOAAWPBPP-RHMAUSBNSA-J
IUPAC Name
tetrasodium (2R,3R,4R,5S,6R)-4-(decyloxy)-5-hydroxy-6-({[(2R,3R,4R,5S,6R)-4-{[(3R)-3-methoxydecyl]oxy}-6-(methoxymethyl)-3-[(11Z)-octadec-11-enamido]-5-(phosphonatooxy)oxan-2-yl]oxy}methyl)-3-(3-oxotetradecanamido)oxan-2-yl phosphate
Traditional IUPAC Name
tetrasodium (2R,3R,4R,5S,6R)-4-(decyloxy)-5-hydroxy-6-({[(2R,3R,4R,5S,6R)-4-{[(3R)-3-methoxydecyl]oxy}-6-(methoxymethyl)-3-[(11Z)-octadec-11-enamido]-5-(phosphonatooxy)oxan-2-yl]oxy}methyl)-3-(3-oxotetradecanamido)oxan-2-yl phosphate
SMILES
[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC
Độ hòa tan
3.18e-03 g/l
logP
15.5
logS
-5.6
pKa (strongest acidic)
0.55
pKa (Strongest Basic)
-3.6
PSA
304.95 Å2
Refractivity
342.08 m3·mol-1
Polarizability
152.46 Å3
Rotatable Bond Count
59
H Bond Acceptor Count
17
H Bond Donor Count
3
Physiological Charge
-4
Number of Rings
2
Bioavailability
0
Dược Lực Học : Eritoran has been shown to down-regulate the intracellular generation of pro-inflammatory cytokines IL-6 and TNF-alpha in human monocytes.
Cơ Chế Tác Dụng : Eritoran is a structural analogue of the lipid A portion of lipopolysaccharide (LPS). It is being developed by Eisai Research Institute of Boston for the treatment of severe sepsis. Eritoran is a toll-like receptor 4 inhibitor.
Dược Động Học :

▧ Protein binding :
Approximately 55%, primarily to high-density lipoproteins.
▧ Half Life :
50.4 to 62.7 hours
Chỉ Định : Investigated for use/treatment in sepsis and septicemia.
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04933
KEGG Drug
http://www.genome.jp/dbget-bin/www_bget?drug:D04043
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