CPG-52852

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Synonyms
Status
Molecule Category Free-form
UNII 6PJC3KPK6S
EPA CompTox DTXSID20201416

Structure

InChI Key YZOQZEXYFLXNKA-UHFFFAOYSA-N
Smiles CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O
InChI
InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H23N5O2S
Molecular Weight 361.47
AlogP 2.06
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 102.9
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Toll-like receptor 7 agonist AGONIST PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 6-55

Target Conservation

Protein: Toll-like receptor 7
Description: Toll-like receptor 7
Organism : Homo sapiens
Q9NYK1 ENSG00000196664

Cross References

Resources Reference
ChEMBL CHEMBL549344
DrugBank DB12476
FDA SRS 6PJC3KPK6S
Guide to Pharmacology 9025
PubChem 10309114
SureChEMBL SCHEMBL483385
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