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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Search Google for chemical match using the InChIKey RZBQZKAZIZWIRZ-CMDGGOBGSA-N
Search Google for chemicals with the same backbone RZBQZKAZIZWIRZ
UniChem Compound Search for chemical match using the InChIKey RZBQZKAZIZWIRZ-CMDGGOBGSA-N
UniChem Connectivity Search for chemical match using the InChIKey RZBQZKAZIZWIRZ-CMDGGOBGSA-N