General Property |
Molceule ID (DB) | EGIN0004178 |
Inhibitor Class | Isoindole-dione |
Molecule Name in Refrence Article | EDOTECARIN |
IUPAC Name | 13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione |
Formula | C29H28N4O12 |
Mass | 624.5522 |
Exact Mass | 624.1703724 |
Composition | C (55.77%), H (4.52%), N (8.97%), O (30.74%) |
Atom Count | 73 |
PI | 5.51 |
Smiles | C(CO)(CO)Nn1c(=O)c2c(c1=O)c1c3c([nH]c1c1c2c2ccc(cc2n1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)cc(cc3)O |
InChI | 1S/C29H28N4O12/c34-7-10(8-35)31-32-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(32)43)14
-4-2-12(38)6-16(14)33(23)45-29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t
17-,24-,25+,26-,29+/m1/s1 |
InChIKey | LOOUCKLUDHIJPN-FEFYABCISA-N |
2D Structure | ![](./image/EGIN0004178.png) | Structure Backbone | ![](./frame/f_EGIN0004178.png) |
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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 | 19397324 |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | PKC | Topo I | ALL |
Pub Chem Link |
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Drug Bank Link | - |
ChemSpider Link | 23338138 |
ChEMBL Link | CHEMBL447069 |