General Information of the Compound
| Compound ID |
CP0389560
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[3-[[2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylsulfonylanilino]-5-methylpyrimidin-4-yl]amino]phenyl]methanol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H32N6O3S
|
||||||||||||||||||
| Molecular Weight |
496.637
|
||||||||||||||||||
| Canonical SMILES |
C[C@H]1CN(C[C@@H](C)N1)c1cc(Nc2ncc(C)c(Nc3cccc(CO)c3)n2)cc(c1)S(C)(=O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H32N6O3S/c1-16-12-26-25(30-24(16)28-20-7-5-6-19(8-20)15-32)29-21-9-22(11-23(10-21)35(4,33)34)31-13-17(2)27-18(3)14-31/h5-12,17-18,27,32H,13-15H2,1-4H3,(H2,26,28,29,30)/t17-,18+
Show/Hide
|
||||||||||||||||||
| InChIKey |
FQYCDBIRUYJZLI-HDICACEKSA-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