General Property |
Molceule ID (DB) | EGIN0004634 |
Inhibitor Class | Pyrido-pyrimidine |
Molecule Name in Refrence Article | 11b |
IUPAC Name | 4-({5,13-diamino-11-[(2-hydroxyethyl)amino]-4-thia-8,10,12-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,5,7,10,12-hexaen-7-yl}amino)benzene-1-sulfonamide |
Formula | C17H18N8O3S2 |
Mass | 446.507 |
Exact Mass | 446.0943279 |
Composition | C (45.73%), H (4.06%), N (25.1%), O (10.75%), S (14.36%) |
Atom Count | 48 |
PI | 7.3 |
Smiles | c1(nc(nc2c1c1csc(c1c(n2)Nc1ccc(cc1)S(=O)(=O)N)N)NCCO)N |
InChI | 1S/C17H18N8O3S2/c18-13-11-10-7-29-14(19)12(10)16(24-15(11)25-17(23-13)21-5-6-26)22-8-1-3-9(4-2-8)30(
20,27)28/h1-4,7,26H,5-6,19H2,(H2,20,27,28)(H4,18,21,22,23,24,25) |
InChIKey | IKPTXEDXWVBDEI-UHFFFAOYSA-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 | 22000924 |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | CDK4/D | CDK2/A | ALL |
Pub Chem Link |
57392009
|
Drug Bank Link | - |
ChemSpider Link | 28486253 |
ChEMBL Link | CHEMBL1910279 |