| General Property |
| Molceule ID (DB) | EGIN0004196 |
| Inhibitor Class | Triazine |
| Molecule Name in Refrence Article | 13 (BMS-599626) |
| IUPAC Name | (3S)-morpholin-3-ylmethyl N-[(7aR)-4-({1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}amino)-5-methyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate |
| Formula | C27H27FN8O3 |
| Mass | 530.5535 |
| Exact Mass | 530.219015 |
| Composition | C (61.12%), H (5.13%), F (3.58%), N (21.12%), O (9.05%) |
| Atom Count | 66 |
| PI | 8.77 |
| Smiles | N1=CN=C(C2=C(C(=N[C@@H]12)NC(=O)OC[C@@H]1COCCN1)C)Nc1cc2c(cc1)n(nc2)Cc1cc(ccc1)F |
| InChI | 1S/C27H27FN8O3/c1-16-23-25(30-15-31-26(23)34-24(16)35-27(37)39-14-21-13-38-8-7-29-21)33-20-5-6-22-18
(10-20)11-32-36(22)12-17-3-2-4-19(28)9-17/h2-6,9-11,15,21,26,29H,7-8,12-14H2,1H3,(H,30,31,33)(H,34,3
5,37)/t21-,26+/m0/s1 |
| InChIKey | RMMAPECCCWWNFK-HFZDXXHNSA-N |
| 2D Structure |  | Structure Backbone |  |
|
| View Structure in Jmol | Click to view 3 d structure Download Mol File |
| Drug Like Property | Druglikeliness |
| Symmetry & Geometry | Symmetry And Geometrical Information |
| Activity & Binding | Activity against isoform and covalant binding information |
| Topological Properties | Descriptors |
| Reference | 19821562 |
| Compounds from Reference | Other compounds from reference |
| Find Similar Compounds | |
| Reported activity against other enzymes | No activity data against other kinases present in database |
| Pub Chem Link |
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| Drug Bank Link | - |
| ChemSpider Link | - |
| ChEMBL Link | CHEMBL566113 |
