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Name | CHEMBL2042308 |
---|---|
Molecular formula | C49H58N8O5 |
IUPAC name | (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide |
Molecular weight | 839.054 |
Hydrogen bond acceptor | 10 |
Hydrogen bond donor | 6 |
XlogP | 9.0 |
Synonyms | BDBM50385952 |
Inchi Key | AGLLTBWZMRXXOV-FWBSXESASA-N |
Inchi ID | InChI=1S/C49H58N8O5/c1-8-50-45(61)41-39(58)40(59)46(62-41)57-29-53-38-42(52-28-37(31-15-11-9-12-16-31)32-17-13-10-14-18-32)55-47(56-43(38)57)51-24-23-30-19-21-36(22-20-30)54-44(60)33-25-34(48(2,3)4)27-35(26-33)49(5,6)7/h9-22,25-27,29,37,39-41,46,58-59H,8,23-24,28H2,1-7H3,(H,50,61)(H,54,60)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1 |
PubChem CID | 57384543 |
ChEMBL | CHEMBL2042308 |
IUPHAR | N/A |
BindingDB | 50385952 |
DrugBank | N/A |
Structure | ![]() |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
4994 | Adenosine receptor A1 | P30542 | ADORA1 | Homo sapiens (Human) | 326 |
4996 | Adenosine receptor A2a | P29274 | ADORA2A | Homo sapiens (Human) | 412 |
4995 | Adenosine receptor A2b | P29275 | ADORA2B | Homo sapiens (Human) | 332 |
441900 | Adenosine receptor A3 | P0DMS8 | ADORA3 | Homo sapiens (Human) | 318 |
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