General Information of the Compound
| Compound ID |
CP0411346
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(E)-3-(4-chloranyl-3-nitro-phenyl)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonyl-phenyl]prop-2-enamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H30ClN5O5S
|
||||||||||||||||||
| Molecular Weight |
548.065
|
||||||||||||||||||
| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1NC(=O)\C=C\c1ccc(Cl)c(c1)[N+]([O-])=O)S(=O)(=O)N1CCCCC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H30ClN5O5S/c1-28-13-15-29(16-14-28)23-9-7-20(37(35,36)30-11-3-2-4-12-30)18-22(23)27-25(32)10-6-19-5-8-21(26)24(17-19)31(33)34/h5-10,17-18H,2-4,11-16H2,1H3,(H,27,32)/b10-6+
Show/Hide
|
||||||||||||||||||
| InChIKey |
OQGJWRPIBZSEET-UXBLZVDNSA-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: PT06109, Geminin
Protein ID: PT06124, Paired box protein Pax-8