UK432097

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Synonyms
Status
Molecule Category Free-form
UNII 8L3OAJ1R5A
EPA CompTox DTXSID70431408

Structure

InChI Key ZOTHAEBAWXWVID-HXEFRTELSA-N
Smiles CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
InChI
InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H47N11O6
Molecular Weight 777.89
AlogP 1.92
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 14.0
Polar Surface Area 220.78
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 57.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A2a receptor agonist AGONIST PubMed PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 4 - 4-4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4 - 4 -

Target Conservation

Protein: Adenosine A2a receptor
Description: Adenosine receptor A2a
Organism : Homo sapiens
P29274 ENSG00000128271

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1096896
DrugBank DB12691
FDA SRS 8L3OAJ1R5A
Guide to Pharmacology 8420
PDB UKA
SureChEMBL SCHEMBL726361
ZINC ZINC000095539256
CONTENTS