UK432097

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 8L3OAJ1R5A

Structure
InChI Key ZOTHAEBAWXWVID-HXEFRTELSA-N
Smile 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

Action Mechanism of Action Reference
AGONIST Adenosine A2a receptor 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
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Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pulmonary Disease, Chronic Obstructive 2 D029424 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1096896
DrugBank DB12691
EPA CompTox DTXSID70431408
FDA SRS 8L3OAJ1R5A
Guide to Pharmacology 8420
PDB UKA
SureChEMBL SCHEMBL726361
ZINC ZINC000095539256
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