General Information of the Compound
| Compound ID |
CP0511624
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H29FN8O2
|
||||||||||||||||||
| Molecular Weight |
528.592
|
||||||||||||||||||
| Canonical SMILES |
OCC(=O)NC1CCN(Cc2ccn3ncnc(Nc4ccc5n(Cc6cccc(F)c6)ncc5c4)c23)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H29FN8O2/c29-22-3-1-2-19(12-22)15-37-25-5-4-24(13-21(25)14-31-37)34-28-27-20(6-11-36(27)32-18-30-28)16-35-9-7-23(8-10-35)33-26(39)17-38/h1-6,11-14,18,23,38H,7-10,15-17H2,(H,33,39)(H,30,32,34)
Show/Hide
|
||||||||||||||||||
| InChIKey |
VWQGZWGCZQZISM-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 | |
| CL000072 | A2780 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 9500 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| CL000216 | NCI-N87 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 310 nM
|
TI
LI
LO
TS
|
|