General Property |
Molceule ID (DB) | EGIN0003130 |
Inhibitor Class | Pyrimidine |
Molecule Name in Refrence Article | 3d compound |
IUPAC Name | (6R)-2-[(2-chloro-4-nitrophenyl)amino]-6-(2,4-dihydroxyphenyl)-4-methyl-N-(3-nitrophenyl)-1,6-dihydropyrimidine-5-carboxamide |
Formula | C24H19ClN6O7 |
Mass | 538.897 |
Exact Mass | 538.1003747 |
Composition | C (53.49%), H (3.55%), Cl (6.58%), N (15.59%), O (20.78%) |
Atom Count | 57 |
PI | 7.09 |
Smiles | c1c(c(ccc1O)[C@H]1NC(=NC(=C1C(=O)Nc1cccc(c1)[N+](=O)[O-])C)Nc1ccc(cc1Cl)[N+](=O)[O-])O |
InChI | 1S/C24H19ClN6O7/c1-12-21(23(34)27-13-3-2-4-14(9-13)30(35)36)22(17-7-6-16(32)11-20(17)33)29-24(26-12)
28-19-8-5-15(31(37)38)10-18(19)25/h2-11,22,32-33H,1H3,(H,27,34)(H2,26,28,29)/t22-/m1/s1 |
InChIKey | NXGCQLHYEBASEL-JOCHJYFZSA-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 | 20045222 |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | CDK7 | |
Pub Chem Link |
-
|
Drug Bank Link | - |
ChemSpider Link | 24665623 |
ChEMBL Link | CHEMBL1086151 |