General Information of the Compound
| Compound ID |
CP0852578
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(E)-3-(3,5-Dimethyl-4-((2-((1-(pyridin-3-ylmethyl)piperidin-4-yl)-amino)thieno[3,2-d]pyrimidin-4-yl)oxy)phenyl)acrylonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H28N6OS
|
||||||||||||||||||
| Molecular Weight |
496.64
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccnc3)CC2)nc2ccsc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H28N6OS/c1-19-15-21(5-3-10-29)16-20(2)25(19)35-27-26-24(9-14-36-26)32-28(33-27)31-23-7-12-34(13-8-23)18-22-6-4-11-30-17-22/h3-6,9,11,14-17,23H,7-8,12-13,18H2,1-2H3,(H,31,32,33)/b5-3+
Show/Hide
|
||||||||||||||||||
| InChIKey |
RTUZYZMEIYLNIT-HWKANZROSA-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: PT00005, Reverse transcriptase/RNaseH
Cell-based Assay
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000247 | MT-4 | Homo sapiens (Human) | 1 |
| 1 |
CC50 = 3860 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|