UK432097

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Search structure


Synonyms	Uk432097
Status
Molecule Category	UNKNOWN
UNII	8L3OAJ1R5A
EPA CompTox	DTXSID70431408


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

Mechanism of Action	Action	Reference
Adenosine A2a receptor agonist	AGONIST	PubMed PubMed Wikipedia


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

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	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis	Homo sapiens	4.0 nM
Binding affinity to A2A adenosine receptor	None	4.0 nM
Binding affinity to human adenosine A2A receptor	Homo sapiens	4.0 nM

Related Entries

Cross References

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

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).