General Information of the Compound
| Compound ID |
CP0281776
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-(4-((4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)-6-aminopyrimidin-5-yl)methyleneamino)piperazin-1-yl)ethanol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H28FN9O
|
||||||||||||||||||
| Molecular Weight |
489.559
|
||||||||||||||||||
| Canonical SMILES |
Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1\C=N\N1CCN(CCO)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H28FN9O/c26-20-3-1-2-18(12-20)16-35-23-5-4-21(13-19(23)14-31-35)32-25-22(24(27)28-17-29-25)15-30-34-8-6-33(7-9-34)10-11-36/h1-5,12-15,17,36H,6-11,16H2,(H3,27,28,29,32)/b30-15+
Show/Hide
|
||||||||||||||||||
| InChIKey |
QHAHIGAQWUSAND-FJEPWZHXSA-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: PT00922, Epidermal growth factor receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000017 | HeLa | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 100000 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| CL000218 | BT-474 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 14 nM
|
TI
LI
LO
TS
|
|