General Information of the Compound
| Compound ID |
CP0437416
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9512130, 2
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H24F5N5O3
|
||||||||||||||||||
| Molecular Weight |
561.511
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
Show/Hide
|
||||||||||||||||||
| InChIKey |
WNEILUNVMHVMPH-UHFFFAOYSA-N
|
||||||||||||||||||
| CAS |
1554458-53-5
|
||||||||||||||||||
| 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: PT01348, Dual specificity protein kinase TTK
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000007 | HT-29 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 62 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| CL000017 | HeLa | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 7.6 nM
|
TI
LI
LO
TS
|
|