General Information of the Compound
| Compound ID |
CP0432356
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-piperidin-4-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H34N8O2
|
||||||||||||||||||
| Molecular Weight |
538.656
|
||||||||||||||||||
| Canonical SMILES |
CCC1=C2C(N=C1NC(=O)OCCC1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H34N8O2/c1-2-24-26-28(35-23-8-9-25-22(16-23)17-34-38(25)18-21-6-4-3-5-7-21)32-19-33-29(26)36-27(24)37-30(39)40-15-12-20-10-13-31-14-11-20/h3-9,16-17,19-20,29,31H,2,10-15,18H2,1H3,(H,32,33,35)(H,36,37,39)
Show/Hide
|
||||||||||||||||||
| InChIKey |
JLLZADRFOWOBPP-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: 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 | |
| CL000216 | NCI-N87 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 210 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| CL000218 | BT-474 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 130 nM
|
TI
LI
LO
TS
|
|