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Chemical structure of Cobomarsen

GC64498

Cobomarsen

Also known as 1-[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3S,5R)-2-[[[(1S,3R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(2R,3S,5R)-3-[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-7-[[(1R,3R,4R,7S)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

Cobomarsen (MRG-106) is an oligonucleotide inhibitor of miR-155· Cobomarsen inhibits multiple gene pathways associated with cell survival (including JAK/STAT, MAPK/ERK and PI3K/AKT)· Cobomarsen can be used for the research of B-cell lymphoma

ChemicalCAS1848257-52-2MW4736
CAS number
1848257-52-2
Molecular weight
4736
Formula
—
InChIKey
NNUHKSNTEOVPHV-XHZCTNOISA-N
Catalogue number
GC64498
Brand
GLPBIO
Computed properties PubChem CID 126480232 · XLogP -10.4 · TPSA 2070 Ų · H-bond donors 31
XLogP
-10.4
TPSA
2070 Ų
H-bond donors
31
H-bond acceptors
114
Rotatable bonds
80
Heavy atoms
303

SMILES CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)COP(=S)(O)O[C@H]4[C@@H]5[C@@H](O[C@]4(CO5)COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8[C@@H]9[C@@H](O[C@]8(CO9)COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1[C@@H]2[C@@H](O[C@]1(CO2)CO)N1C=C(C(=NC1=O)N)C)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=NC1=O)N)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@]12CO[C@H]([C@@H]1OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@]13CO[C@H]([C@@H]1OP(=S)(O)OC[C@]14CO[C@H]([C@@H]1OP(=S)(O)OC[C@]15CO[C@H]([C@@H]1OP(=S)(O)OC[C@]16CO[C@H]([C@@H]1O)[C@@H](O6)N1C=NC6=C(N=CN=C61)N)[C@@H](O5)N1C=C(C(=O)NC1=O)C)[C@@H](O4)N1C=C(C(=O)NC1=O)C)[C@@H](O3)N1C=NC3=C(N=CN=C31)N)[C@@H](O2)N1C=NC2=C1N=C(NC2=O)N

Computed descriptors from PubChem (CID 126480232), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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