General Information of the Compound
| Compound ID |
CP0219569
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H30N6O2
|
||||||||||||||||||
| Molecular Weight |
446.555
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)\C=C\CN1CCc2cc(Nc3ncc(C)c(n3)-c3cnn(c3)C(C)C)ccc2C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H30N6O2/c1-17(2)31-16-21(14-27-31)24-18(3)13-26-25(29-24)28-22-8-7-20-15-30(11-9-19(20)12-22)10-5-6-23(32)33-4/h5-8,12-14,16-17H,9-11,15H2,1-4H3,(H,26,28,29)/b6-5+
Show/Hide
|
||||||||||||||||||
| InChIKey |
VBNPFKOUEKQSDK-AATRIKPKSA-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: PT01204, Receptor-type tyrosine-protein kinase FLT3
Protein ID: PT04886, Tyrosine-protein kinase JAK2
Protein ID: PT01214, Tyrosine-protein kinase JAK2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000159 | L-02 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 1530 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|