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Name | CHEMBL3612940 |
---|---|
Molecular formula | C22H22ClN5O3S |
IUPAC name | (1S,2R,3S,4R,5S)-4-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide |
Molecular weight | 471.96 |
Hydrogen bond acceptor | 7 |
Hydrogen bond donor | 4 |
XlogP | 2.3 |
Synonyms | BDBM50116878 |
Inchi Key | DTTFXWQRYRYGNI-RQEHDQILSA-N |
Inchi ID | InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1 |
PubChem CID | 122188579 |
ChEMBL | CHEMBL3612940 |
IUPHAR | N/A |
BindingDB | 50116878 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand satisfies Lipinski's rule of five. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
471406 | 5-hydroxytryptamine receptor 2B | P41595 | HTR2B | Homo sapiens (Human) | 481 |
471402 | Adenosine receptor A1 | P30542 | ADORA1 | Homo sapiens (Human) | 326 |
471400 | Adenosine receptor A2a | P29274 | ADORA2A | Homo sapiens (Human) | 412 |
471401 | Adenosine receptor A2b | P29275 | ADORA2B | Homo sapiens (Human) | 332 |
471403 | Adenosine receptor A3 | Q61618 | Adora3 | Mus musculus (Mouse) | 319 |
471404 | Adenosine receptor A3 | P0DMS8 | ADORA3 | Homo sapiens (Human) | 318 |
471405 | Adenosine receptor A3 | Q28309 | ADORA3 | Canis lupus familiaris (Dog) | 314 |
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