General Information of the Compound
| Compound ID |
CP0576207
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-(dimethylamino)ethyl 4-[4-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H36N8O2S2
|
||||||||||||||||||
| Molecular Weight |
592.795
|
||||||||||||||||||
| Canonical SMILES |
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)C(=O)N2CCN(CC2)C(=S)SCCN(C)C)ncc1C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H36N8O2S2/c1-20-19-31-28(34-25(20)33-24-8-6-5-7-23(24)26(38)30-2)32-22-11-9-21(10-12-22)27(39)36-13-15-37(16-14-36)29(40)41-18-17-35(3)4/h5-12,19H,13-18H2,1-4H3,(H,30,38)(H2,31,32,33,34)
Show/Hide
|
||||||||||||||||||
| InChIKey |
GMHBADQJCABDJH-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
Protein ID: PT01141, Focal adhesion kinase 1
Cell Viability or Cytotoxicity Assay