General Property |
Molceule ID (DB) | EGIN0003126 |
Inhibitor Class | Pyrimidine |
Molecule Name in Refrence Article | 2b compound |
IUPAC Name | (6R)-2-(benzylsulfanyl)-6-(2,4-dihydroxyphenyl)-4-methyl-N-(3-nitrophenyl)-1,6-dihydropyrimidine-5-carboxamide |
Formula | C25H22N4O5S |
Mass | 490.531 |
Exact Mass | 490.1310905 |
Composition | C (61.21%), H (4.52%), N (11.42%), O (16.31%), S (6.54%) |
Atom Count | 57 |
PI | 7.22 |
Smiles | c1c(c(ccc1O)[C@H]1NC(=NC(=C1C(=O)Nc1cccc(c1)[N+](=O)[O-])C)SCc1ccccc1)O |
InChI | 1S/C25H22N4O5S/c1-15-22(24(32)27-17-8-5-9-18(12-17)29(33)34)23(20-11-10-19(30)13-21(20)31)28-25(26-1
5)35-14-16-6-3-2-4-7-16/h2-13,23,30-31H,14H2,1H3,(H,26,28)(H,27,32)/t23-/m1/s1 |
InChIKey | QZKXCRWQSNLJQJ-HSZRJFAPSA-N |
2D Structure | | Structure Backbone | |
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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 | 20045222 |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | CDK3 | |
Pub Chem Link |
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Drug Bank Link | - |
ChemSpider Link | 24665862 |
ChEMBL Link | CHEMBL1087055 |