General Property |
Molceule ID (DB) | EGIN0000161 |
Inhibitor Class | Anthracycline |
Molecule Name in Refrence Article | Doxorubicin |
IUPAC Name | (8R,10R)-10-{[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione |
Formula | C27H29NO11 |
Mass | 543.5193 |
Exact Mass | 543.1740608 |
Composition | C (59.66%), H (5.38%), N (2.58%), O (32.38%) |
Atom Count | 68 |
PI | 9.06 |
Smiles | C[C@@H]1[C@H]([C@@H](C[C@H](O1)O[C@@H]1C[C@](Cc2c(c3c(c(c12)O)C(=O)c1c(C3=O)cccc1OC)O)(C(=O)CO)O)N)O |
InChI | 1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)
23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15
-,17-,22-,27-/m1/s1 |
InChIKey | AOJJSUZBOXZQNB-NRLTTXDESA-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 | 20599299 | 22000924 | |
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 |
31703
|
Drug Bank Link | - |
ChemSpider Link | 29400 38201 1628 5291856 133558 30462 75777 4450315 24541069 2497217 5143365 5036669 9888354 9470697 8205813 8069218 2497292 1627 2342239 5145699 13082866 23919311 24539992 24923639 26564227 26353296 24527846 23936041 23936024 23936023 23323058 21258766 21240705 21235215 21234507 21117699 13082865 135302 |
ChEMBL Link | CHEMBL53463 |