General Information of the Compound
| Compound ID |
CP0257047
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-3-[(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-1H-imidazo[4,5-c]pyridin-7-yl]oxy}propyl)amino]propane-1,2-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H29N7O5
|
||||||||||||||||||
| Molecular Weight |
459.507
|
||||||||||||||||||
| Canonical SMILES |
CCn1c(nc2c(ncc(OCCCNC[C@H](O)CO)c12)C#CC(C)(C)O)-c1nonc1N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H29N7O5/c1-4-28-18-15(32-9-5-8-23-10-13(30)12-29)11-24-14(6-7-21(2,3)31)16(18)25-20(28)17-19(22)27-33-26-17/h11,13,23,29-31H,4-5,8-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XMRDIROQMJMYRD-ZDUSSCGKSA-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 = 2890 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|