General Information of the Compound
| Compound ID |
CP0859245
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-(4-Methyl-3-((1-(2-methylnicotinoyl)piperidin-4-yl)oxy)-phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)-benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H38F3N5O3
|
||||||||||||||||||
| Molecular Weight |
609.693
|
||||||||||||||||||
| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2C)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H38F3N5O3/c1-22-6-9-26(20-30(22)44-27-10-13-41(14-11-27)32(43)28-5-4-12-37-23(28)2)38-31(42)24-7-8-25(29(19-24)33(34,35)36)21-40-17-15-39(3)16-18-40/h4-9,12,19-20,27H,10-11,13-18,21H2,1-3H3,(H,38,42)
Show/Hide
|
||||||||||||||||||
| InChIKey |
JBYRHLLWHWAWKM-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: PT00649, BCR/ABL p210 fusion protein
Protein ID: PT00888, Mast/stem cell growth factor receptor Kit