General Information of the Compound
| Compound ID |
CP0520434
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-methyl-N-(pyridin-3-ylmethyl)carbamodithioate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H28FN7O2S2
|
||||||||||||||||||
| Molecular Weight |
589.722
|
||||||||||||||||||
| Canonical SMILES |
CN(Cc1cccnc1)C(=S)SCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H28FN7O2S2/c1-3-26(38)33-22-7-4-8-23(16-22)34-27-25(30)18-32-28(36-27)35-21-9-11-24(12-10-21)39-14-15-41-29(40)37(2)19-20-6-5-13-31-17-20/h3-13,16-18H,1,14-15,19H2,2H3,(H,33,38)(H2,32,34,35,36)
Show/Hide
|
||||||||||||||||||
| InChIKey |
YTNDIBUDHLMSOV-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound