4-{[2,4-dinitro-5-(2,4,6-trimethylphenoxy)phenyl]amino}benzonitrile
AlkaPlorer ID: AK318378
Synonym: None
IUPAC Name: 4-[2,4-dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrile
Structure
SMILES: CC1=CC(C)=C(OC2=CC(NC3=CC=C(C#N)C=C3)=C([N+](=O)[O-])C=C2[N+](=O)[O-])C(C)=C1
InChI: InChI=1S/C22H18N4O5/c1-13-8-14(2)22(15(3)9-13)31-21-10-18(19(25(27)28)11-20(21)26(29)30)24-17-6-4-16(12-23)5-7-17/h4-11,24H,1-3H3
InChIKey: IQTVWGJWEJIBHJ-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Curcuma longa | Curcuma | Zingiberaceae | Zingiberales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Curcuma aromatica | Curcuma | Zingiberaceae | Zingiberales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 418.4090000000002
TPSA？: 131.33
MolLogP？: 5.835840000000005
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | H9 | CC50 | 59810.0 | nM | 10.1021/jm1002952 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 280.0 | nM | 10.1021/jm1002952 |
| None | Unchecked | Ratio CC50/EC50 | 214.0 | None | 10.1021/jm1002952 |