NAMODENOSON

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Synonyms
Status
Molecule Category Free-form
UNII Z07JR07J6C
EPA CompTox DTXSID80167504

Structure

InChI Key IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Smiles CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChI
InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18ClIN6O4
Molecular Weight 544.74
AlogP 1.06
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 134.42
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A3 receptor agonist AGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - - 30
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
0.15-4.1 1.21-2.2 - 0.18-890 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 1
- - - - 46.5
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 2
191 - - 0.43 75
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
- - - 2.18 59
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - 0.22-890 -
Homo sapiens
1.2-191 1.21-2.2 - 0.2-890 30-75
Mus musculus
0.15-0.46 - - 0.18-35 -
Rattus norvegicus
- - - 0.33-820 -

Target Conservation

Protein: Adenosine A3 receptor
Description: Adenosine receptor A3
Organism : Homo sapiens
P0DMS8 ENSG00000282608

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL431733
DrugBank DB12885
FDA SRS Z07JR07J6C
Guide to Pharmacology 457
PubChem 3035850
SureChEMBL SCHEMBL1170028
ZINC ZINC000003995845
CONTENTS