General Information of the Compound
| Compound ID |
CP0534533
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-[(Benzyl-methyl-amino)-methyl]-1-(2,6-difluoro-benzyl)-3-(3-methoxy-phenyl)-6-(4-nitro-phenyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione; HCL8.H2O
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H28F2N4O5S
|
||||||||||||||||||
| Molecular Weight |
654.695
|
||||||||||||||||||
| Canonical SMILES |
COc1cccc(c1)-n1c(=O)n(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(cc1)[N+]([O-])=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H28F2N4O5S/c1-38(19-22-8-4-3-5-9-22)20-28-31-33(42)40(25-10-6-11-26(18-25)46-2)35(43)39(21-27-29(36)12-7-13-30(27)37)34(31)47-32(28)23-14-16-24(17-15-23)41(44)45/h3-18H,19-21H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZDTLUZMODJQJLO-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