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Name | CHEMBL2402023 |
---|---|
Molecular formula | C27H25N5O5S |
IUPAC name | 4-[2-[[9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]-2-(2-phenylethynyl)purin-6-yl]amino]ethyl]benzenesulfonic acid |
Molecular weight | 531.587 |
Hydrogen bond acceptor | 9 |
Hydrogen bond donor | 4 |
XlogP | 2.3 |
Synonyms | BDBM50437191 |
Inchi Key | ODDDHQVHKBFNES-IRYUZJHDSA-N |
Inchi ID | InChI=1S/C27H25N5O5S/c33-24-20-14-19(20)23(25(24)34)32-15-29-22-26(28-13-12-17-6-9-18(10-7-17)38(35,36)37)30-21(31-27(22)32)11-8-16-4-2-1-3-5-16/h1-7,9-10,15,19-20,23-25,33-34H,12-14H2,(H,28,30,31)(H,35,36,37)/t19-,20+,23+,24+,25-/m0/s1 |
PubChem CID | 71764236 |
ChEMBL | CHEMBL2402023 |
IUPHAR | N/A |
BindingDB | 50437191 |
DrugBank | N/A |
Structure | ![]() |
Lipinski's druglikeness | This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
238310 | Adenosine receptor A1 | P30542 | ADORA1 | Homo sapiens (Human) | 326 |
238312 | Adenosine receptor A1 | Q60612 | Adora1 | Mus musculus (Mouse) | 326 |
238308 | Adenosine receptor A2a | P29274 | ADORA2A | Homo sapiens (Human) | 412 |
238311 | Adenosine receptor A2a | Q60613 | Adora2a | Mus musculus (Mouse) | 410 |
238309 | Adenosine receptor A3 | Q61618 | Adora3 | Mus musculus (Mouse) | 319 |
451066 | Adenosine receptor A3 | P0DMS8 | ADORA3 | Homo sapiens (Human) | 318 |
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