1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)propan-1-one
AlkaPlorer ID: AK438742
Synonym: None
IUPAC Name: 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
Structure
SMILES: O=C(CCN1CCN(C2=CC=CC(C(F)(F)F)=C2)CC1)C1=CC([N+](=O)[O-])=C(O)C(O)=C1
InChI: InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2
InChIKey: KVIVJQWOYSWCCZ-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 439.3900000000002
TPSA？: 107.15
MolLogP？: 3.419800000000003
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Catechol O-methyltransferase | Inhibition | 96.0 | % | 10.1021/jm040848o |
| Mus musculus | Catechol O-methyltransferase | Inhibition | 14.0 | % | 10.1021/jm040848o |
| Mus musculus | Catechol O-methyltransferase | Inhibition | 74.0 | % | 10.1021/jm040848o |
| Mus musculus | Catechol O-methyltransferase | Inhibition | 82.0 | % | 10.1021/jm040848o |
| None | Unchecked | Inhibition | 74.0 | % | 10.1016/j.ejmech.2022.114378 |