| General Property |
| Molceule ID (DB) | EGIN0000649 |
| Inhibitor Class | Pyrrolo-triazine |
| Molecule Name in Refrence Article | BMS-599626 |
| IUPAC Name | (3S)-morpholin-3-ylmethyl N-[4-({1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}amino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-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 | 9.87 |
| Smiles | n1cnn2c(c1Nc1ccc3c(c1)cnn3Cc1cccc(c1)F)c(c(c2)NC(=O)OC[C@H]1NCCOC1)C |
| InChI | 1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19
(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,3
2,33)/t22-/m0/s1 |
| InChIKey | LUJZZYWHBDHDQX-QFIPXVFZSA-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 | 17062696 | 21177105 | |
| Compounds from Reference | Other compounds from reference |
| Find Similar Compounds | |
| Reported activity against other enzymes | AKT1 | CaMKII | Cdk2/cyclin E | c-KIT | Emt | FGFR1 | GSK-3 beta | IGF1R | IKK | Lck | MAPKAP K2 | MEK | Met | P38 alphp | PKA | PKC alpha | PKC delta | PKC epsilon | PKC theta | Syk | VEGFR2 | ALL |
| Pub Chem Link |
10437018
|
| Drug Bank Link | - |
| ChemSpider Link | 8612442 |
| ChEMBL Link | CHEMBL1645462 |
