General Information of the Compound
| Compound ID |
CP0212097
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3,3-dimethyl-N-(4-(2-(4-sulfamoylphenylamino)pyrimidin-4-yl)phenyl)butanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H25N5O3S
|
||||||||||||||||||
| Molecular Weight |
439.541
|
||||||||||||||||||
| Canonical SMILES |
CC(C)(C)CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H25N5O3S/c1-22(2,3)14-20(28)25-16-6-4-15(5-7-16)19-12-13-24-21(27-19)26-17-8-10-18(11-9-17)31(23,29)30/h4-13H,14H2,1-3H3,(H,25,28)(H2,23,29,30)(H,24,26,27)
Show/Hide
|
||||||||||||||||||
| InChIKey |
OTPAEAQVAUSARI-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: PT00877, Inhibitor of nuclear factor kappa-B kinase subunit beta
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000323 | LoVo | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 790 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|