5-[(3-Carboxypropyl)amino]-2-hydroxy-3-tridecyl-1,4-benzoquinone
AlkaPlorer ID: AK095600
Synonym: 4-[(4-Hydroxy-3,6-dioxo-5-tridecyl-1,4-cyclohexadien-1-yl)amino]butanoic acid
IUPAC Name: 4-[(6-hydroxy-3,4-dioxo-5-tridecylcyclohexa-1,5-dien-1-yl)amino]butanoic acid
Structure
SMILES: CCCCCCCCCCCCCC1=C(O)C(=O)C=C(NCCCC(=O)O)C1=O
InChI: InChI=1S/C23H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-22(28)19(17-20(25)23(18)29)24-16-13-15-21(26)27/h17,24,29H,2-16H2,1H3,(H,26,27)
InChIKey: BLRBGSXHZIXFDR-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 407.55100000000016
TPSA？: 103.70000000000002
MolLogP？: 4.989700000000004
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 10.0 | ug.mL-1 | 10.1021/np060284m |
| Homo sapiens | A549 | IC50 | 10.0 | ug.mL-1 | 10.1021/np060284m |
| Homo sapiens | Bel-7402 | IC50 | 10.0 | ug.mL-1 | 10.1021/np060284m |
| Homo sapiens | BGC-823 | IC50 | 10.0 | ug.mL-1 | 10.1021/np060284m |
| Homo sapiens | CCRF-CEM | Activity | nan | None | 10.1021/np3007099 |
| Homo sapiens | GM15850 | Activity | 27.0 | % | 10.1021/np3007099 |
| Homo sapiens | GM15850 | Activity | 36.0 | % | 10.1021/np3007099 |
| Homo sapiens | HCT-8 | IC50 | 10.0 | ug.mL-1 | 10.1021/np060284m |
| Homo sapiens | Protein-tyrosine phosphatase 1B | Activity | nan | None | 10.1021/np060284m |
| Homo sapiens | Thrombin | Activity | nan | None | 10.1021/np060284m |
| None | NON-PROTEIN TARGET | Activity | 8.0 | % | 10.1021/np3007099 |
| None | NON-PROTEIN TARGET | Activity | 24.0 | % | 10.1021/np3007099 |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np3007099 |