General Information of the Compound
| Compound ID |
CP0069884
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(3-{[2-(4-methoxyphenyl)ethyl]amino}propoxy)-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H33N7O4
|
||||||||||||||||||
| Molecular Weight |
519.606
|
||||||||||||||||||
| Canonical SMILES |
CCn1c(nc2c(ncc(OCCCNCCc3ccc(OC)cc3)c12)C#CC(C)(C)O)-c1nonc1N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H33N7O4/c1-5-34-24-21(37-16-6-14-29-15-12-18-7-9-19(36-4)10-8-18)17-30-20(11-13-27(2,3)35)22(24)31-26(34)23-25(28)33-38-32-23/h7-10,17,29,35H,5-6,12,14-16H2,1-4H3,(H2,28,33)
Show/Hide
|
||||||||||||||||||
| InChIKey |
JHMAEWUXAYBMPA-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: PT00845, RAC-alpha serine/threonine-protein kinase
Protein ID: PT01184, Rho-associated protein kinase 1
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000141 | LNCaP | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 50 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| CL000218 | BT-474 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 260 nM
|
TI
LI
LO
TS
|
|