General Information of the Compound
| Compound ID |
CP0451318
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N,N-dipropylcarbamodithioate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H33FN6O2S2
|
||||||||||||||||||
| Molecular Weight |
568.744
|
||||||||||||||||||
| Canonical SMILES |
CCCN(CCC)C(=S)SCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H33FN6O2S2/c1-4-14-35(15-5-2)28(38)39-17-16-37-23-12-10-20(11-13-23)33-27-30-19-24(29)26(34-27)32-22-9-7-8-21(18-22)31-25(36)6-3/h6-13,18-19H,3-5,14-17H2,1-2H3,(H,31,36)(H2,30,32,33,34)
Show/Hide
|
||||||||||||||||||
| InChIKey |
XVXVNNUYLRMZIJ-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