compound 40 [PMID: 33470814]   Click here for help

GtoPdb Ligand ID: 11397

Compound class: Synthetic organic
Comment: Compound 40 is a non-cyclic dinucleotide agonist of stimulator of interferon gene (STING) pathway [1]. It was developed for immuno-oncology potential. In vitro, compound 40 has been shown to bind directly to all human STING isoforms tested, and to mouse STING.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 4
Rotatable bonds 18
Topological polar surface area 210.09
Molecular weight 873.41
XLogP 6.18
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(cc2c1n(C/C=C/Cn1/c(=N/C(=O)c3cc(nn3CC)C)/[nH]c3c1c(OCCCN1CCOCC1)cc(c3)C(=O)N)/c(=N/C(=O)c1cc(nn1CC)C)/[nH]2)c1ncn[nH]1
Isomeric SMILES COc1cc(cc2c1n(C/C=C/Cn1/c(=N/C(=O)c3cc(nn3CC)C)/[nH]c3c1c(OCCCN1CCOCC1)cc(c3)C(=O)N)/c(=N/C(=O)c1cc(nn1CC)C)/[nH]2)c1ncn[nH]1
InChI InChI=1S/C43H51N15O6/c1-6-57-32(19-26(3)52-57)40(60)49-42-48-31-22-29(39-45-25-46-51-39)24-34(62-5)36(31)55(42)12-8-9-13-56-37-30(47-43(56)50-41(61)33-20-27(4)53-58(33)7-2)21-28(38(44)59)23-35(37)64-16-10-11-54-14-17-63-18-15-54/h8-9,19-25H,6-7,10-18H2,1-5H3,(H2,44,59)(H,45,46,51)(H,47,50,61)(H,48,49,60)/b9-8+
InChI Key RZBQZKAZIZWIRZ-CMDGGOBGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-2-((1-Ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino)-1-((E)-4-((E)-2-((1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino)-7-methoxy-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)but-2-en-1-yl)-7-(3-morpholinopropoxy)-2,3-dihydro-1H-benzo[d]imidazole-5-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 440816766
PubChem CID 155817513
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