General Property |
Molceule ID (DB) | EGIN0004400 |
Inhibitor Class | Pyrazolyl-thiazolinone |
Molecule Name in Refrence Article | E21 |
IUPAC Name | 2-[(5S)-3-(4-bromophenyl)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4,5-dihydro-1,3-thiazol-4-one hydrochloride |
Formula | C18H14BrCl2N3OS |
Mass | 471.198 |
Exact Mass | 468.9418008 |
Composition | C (45.88%), H (2.99%), Br (16.96%), Cl (15.05%), N (8.92%), O (3.4%), S (6.8%) |
Atom Count | 40 |
PI | 4.03 |
Smiles | c1c(ccc(c1)C1=NN([C@@H](C1)c1ccc(cc1)Cl)C1=NC(=O)CS1)Br.Cl |
InChI | 1S/C18H13BrClN3OS.ClH/c19-13-5-1-11(2-6-13)15-9-16(12-3-7-14(20)8-4-12)23(22-15)18-21-17(24)10-25-18
;/h1-8,16H,9-10H2;1H/t16-;/m0./s1 |
InChIKey | CQIJXKLMPZMZEG-NTISSMGPSA-N |
2D Structure | ![](./image/EGIN0004400.png) | Structure Backbone | ![](./frame/f_EGIN0004400.png) |
|
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 | 22361272 |
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 |
-
|
Drug Bank Link | - |
ChemSpider Link | - |
ChEMBL Link | - |