General Information of the Compound
| Compound ID |
CP0190889
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H28N8O2S
|
||||||||||||||||||
| Molecular Weight |
504.62
|
||||||||||||||||||
| Canonical SMILES |
CN1CCN(CC1)c1cc(Nc2cc(n[nH]2)-c2cccc(NS(=O)(=O)c3ccccc3)c2)nc(C)n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H28N8O2S/c1-18-26-23(17-25(27-18)33-13-11-32(2)12-14-33)28-24-16-22(29-30-24)19-7-6-8-20(15-19)31-36(34,35)21-9-4-3-5-10-21/h3-10,15-17,31H,11-14H2,1-2H3,(H2,26,27,28,29,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
QWLOMYFDXCOOFH-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: PT00980, Aurora kinase A
Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3
Protein ID: PT01142, Vascular endothelial growth factor receptor 1
Protein ID: PT00864, Vascular endothelial growth factor receptor 2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000071 | MOLM-13 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 21 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|