General Information of the Compound
| Compound ID |
CP0468519
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-(3,4-Dihydroxy-5-nitro-benzylidene)-pentane-2,4-dione
Show/Hide
|
||||||||||||||||||
| Synonyms |
Nitecapone
OR-462
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C12H11NO6
|
||||||||||||||||||
| Molecular Weight |
265.221
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(C)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
UPMRZALMHVUCIN-UHFFFAOYSA-N
|
||||||||||||||||||
| CAS |
116313-94-1
|
||||||||||||||||||
| 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
Clinical Information about the Compound