VESATOLIMOD

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Synonyms
Status
Molecule Category Free-form
UNII O8M467C50G
EPA CompTox DTXSID40153741

Structure

InChI Key VFOKSTCIRGDTBR-UHFFFAOYSA-N
Smiles CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChI
InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H30N6O2
Molecular Weight 410.52
AlogP 2.79
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 96.61
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Toll-like receptor 7 activator ACTIVATOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Toll-like and Il-1 receptors
290 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
290 - - - -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL2424780
DrugBank DB12687
FDA SRS O8M467C50G
PDB 9JR
PubChem 46241268
SureChEMBL SCHEMBL10083191
ZINC ZINC000095616590
CONTENTS