UK-432,097

UK-432,097
Names
	Systematic IUPAC name (12R,13R,14S,15S)-26-[(2,2-Diphenylethyl)amino]-N-ethyl-13,14-dihydroxy-3,8-dioxo-4,7,9-triaza-2(9,2)-purina-11(2)-pyridina-10(4,1)-piperidina-1(2)-oxolanaundecaphane-15-carboxamide
Identifiers
CAS Number	380221-63-6 ;
3D model (JSmol)	Interactive image; Interactive image;
Abbreviations	UK-432,097
ChEMBL	ChEMBL1096896;
ChemSpider	8009243 ;
PubChem CID	9833519;
UNII	8L3OAJ1R5A ;
CompTox Dashboard (EPA)	DTXSID70431408 ;
	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 Key: ZOTHAEBAWXWVID-HXEFRTELSA-N ;
	SMILES O=C(NCC)[C@H]([C@@H](O)[C@H]1O)O[C@H]1N2C=NC3=C(NCC(C4=CC=CC=C4)C5=CC=CC=C5)N=C(C(NCCNC(NC6CCN(C7=NC=CC=C7)CC6)=O)=O)N=C32; O=C(NC2CCN(c1ncccc1)CC2)NCCNC(=O)c5nc3c(ncn3[C@@H]4O[C@H](C(=O)NCC)[C@@H](O)[C@H]4O)c(n5)NCC(c6ccccc6)c7ccccc7;
Properties
Chemical formula	C40H47N11O6
Molar mass	777.887 g·mol−1
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). verify (what is ?) Infobox references

UK-432,097 is a drug developed by Pfizer for the treatment of chronic obstructive pulmonary disease, which acts as a potent and selective agonist of the adenosine A_2A receptor.^[1] It was discontinued from clinical trials following poor efficacy results,^[2] but its high selectivity has made it useful for detailed mapping of the internal structure of the A_2A receptor.^[3]

References

^ Russo, Cristina; Arcidiacono, Giuseppe; Polosa, Riccardo (2006). "Adenosine receptors: promising targets for the development of novel therapeutics and diagnostics for asthma". Fundamental and Clinical Pharmacology. 20 (1): 9–19. doi:10.1111/j.1472-8206.2005.00388.x. PMID 16448391. S2CID 20463970.
^ Safety And Efficacy Of UK-432,097 In Chronic Obstructive Pulmonary Disease. ClinicalTrials.gov
^ Xu F, Wu H, Katritch V, Han GW, Jacobson KA, Gao ZG, Cherezov V, Stevens RC (March 2011). "Structure of an Agonist-Bound Human A2A Adenosine Receptor". Science. 332 (6027): 322–7. Bibcode:2011Sci...332..322X. doi:10.1126/science.1202793. PMC 3086811. PMID 21393508.

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Names

Systematic IUPAC name (1²R,1³R,1⁴S,1⁵S)-2⁶-[(2,2-Diphenylethyl)amino]-N-ethyl-1³,1⁴-dihydroxy-3,8-dioxo-4,7,9-triaza-2(9,2)-purina-11(2)-pyridina-10(4,1)-piperidina-1(2)-oxolanaundecaphane-1⁵-carboxamide
Identifiers
CAS Number	380221-63-6^Y
3D model (JSmol)	Interactive image Interactive image
Abbreviations	UK-432,097
ChEMBL	ChEMBL1096896
ChemSpider	8009243^N
PubChem CID	9833519
UNII	8L3OAJ1R5A^Y
CompTox Dashboard (EPA)	DTXSID70431408
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^N Key: ZOTHAEBAWXWVID-HXEFRTELSA-N^N
SMILES O=C(NCC)[C@H]([C@@H](O)[C@H]1O)O[C@H]1N2C=NC3=C(NCC(C4=CC=CC=C4)C5=CC=CC=C5)N=C(C(NCCNC(NC6CCN(C7=NC=CC=C7)CC6)=O)=O)N=C32 O=C(NC2CCN(c1ncccc1)CC2)NCCNC(=O)c5nc3c(ncn3[C@@H]4O[C@H](C(=O)NCC)[C@@H](O)[C@H]4O)c(n5)NCC(c6ccccc6)c7ccccc7
Properties
Chemical formula	C₄₀H₄₇N₁₁O₆
Molar mass	777.887 g·mol⁻¹
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). N verify (what is ^YN ?) Infobox references