UNPD196598
AlkaPlorer ID: AK495020
Synonym: None
IUPAC Name: (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Structure
SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(OCC=C(C)C)C=C1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChI: InChI=1S/C36H53NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+/t30-,31+,36+/m1/s1
InChIKey: PWGWYCCXYVMVCW-BYVXVEJPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 659.8170000000003
TPSA？: 187.53
MolLogP？: 5.876500000000005
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Hepacivirus hominis | Hepatitis C virus | Activity | nan | None | 10.1038/nchembio742 |
| Hepacivirus hominis | Hepatitis C virus | IC50 | 2.0 | nM | 10.1016/j.bmcl.2012.10.083 |
| Hepacivirus hominis | Hepatitis C virus | IC50 | 2.0 | nM | 10.1038/nchembio742 |
| Hepacivirus hominis | Hepatitis C virus | IC50 | 33.0 | nM | 10.1038/nchembio742 |
| Hepacivirus hominis | Hepatitis C virus | IC50 | 1000.0 | nM | 10.1038/nchembio742 |
| Hepacivirus hominis | Hepatitis C virus | Inhibition | nan | % | 10.1038/nchembio742 |
| Homo sapiens | Serine palmitoyltransferase 1 | IC50 | 10.0 | nM | 10.1038/nchembio742 |
| Homo sapiens | Serine palmitoyltransferase 2 | IC50 | 10.0 | nM | 10.1038/nchembio742 |
| None | ADMET | Activity | 50.0 | uM | 10.1038/nchembio742 |
| None | ADMET | Activity | nan | None | 10.1038/nchembio742 |
| None | ADMET | CC50 | 5000.0 | nM | 10.1016/j.bmcl.2012.10.083 |
| None | Unchecked | Activity | nan | None | 10.1038/nchembio742 |