General Information of the Compound
| Compound ID |
CP0068092
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone
Show/Hide
|
||||||||||||||||||
| Synonyms |
(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone
3,4-dihydroxy-5'-methyl-5-nitrobenzophenone
Methanone,(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)
Ro 40-7592
Ro-40-7592
Roche brand of tolcapone
Tasmar
Tasmar (TN)
Tolcapone
Tolcapone (JAN/USAN/INN)
Tolcapone [USAN:INN]
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C14H11NO5
|
||||||||||||||||||
| Molecular Weight |
273.244
|
||||||||||||||||||
| Canonical SMILES |
Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
MIQPIUSUKVNLNT-UHFFFAOYSA-N
|
||||||||||||||||||
| CAS |
134308-13-7
|
||||||||||||||||||
| 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 | |||||||||||||||||||
| DrugBank 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: PT03222, ATP-binding cassette sub-family C member 3
Protein ID: PT05334, ATP-binding cassette sub-family C member 4
Protein ID: PT04542, Bile salt export pump
Protein ID: PT03627, Catechol O-methyltransferase
Protein ID: PT03308, G-protein coupled receptor 35
Protein ID: PT01048, Genome polyprotein
Protein ID: PT03637, Krueppel-like factor 10
Clinical Information about the Compound