General Property |
Molceule ID (DB) | EGIN0004923 |
Inhibitor Class | Anilino-quinazoline |
Molecule Name in Refrence Article | BI37781 |
IUPAC Name | N-[(4R,4aR)-4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]-4,4a-dihydroquinazolin-6-yl]-4-(dimethylamino)butanamide |
Formula | C24H29ClFN5O3 |
Mass | 489.97 |
Exact Mass | 489.1942957 |
Composition | C (58.83%), H (5.97%), Cl (7.24%), F (3.88%), N (14.29%), O (9.8%) |
Atom Count | 63 |
PI | 11.35 |
Smiles | [C@@H]12[C@@H](N=CN=C1C=C(C(=C2)NC(=O)CCCN(C)C)O[C@H]1CCOC1)Nc1ccc(c(c1)Cl)F |
InChI | 1S/C24H29ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15
-5-6-19(26)18(25)10-15/h5-6,10-12,14,16-17,24,29H,3-4,7-9,13H2,1-2H3,(H,30,32)/t16-,17-,24-/m0/s1 |
InChIKey | TXBQPJWNZLQXOL-UAVUOLJFSA-N |
2D Structure | ![](./image/EGIN0004923.png) | Structure Backbone | ![](./frame/f_EGIN0004923.png) |
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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 | 22888144 |
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 | - |