Lipopurealins; Lipopurealin A
AlkaPlorer ID: AK304482
Synonym: None
IUPAC Name: N-[3-[4-[(2E)-3-[2-(2-amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]tetradecanamide
Structure
SMILES: CCCCCCCCCCCCCC(=O)NCCCOC1=C(Br)C=C(C/C(=N/O)C(=O)NCCC2=CNC(N)=N2)C=C1Br
InChI: InChI=1S/C31H48Br2N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-28(40)35-16-13-18-43-29-25(32)19-23(20-26(29)33)21-27(39-42)30(41)36-17-15-24-22-37-31(34)38-24/h19-20,22,42H,2-18,21H2,1H3,(H,35,40)(H,36,41)(H3,34,37,38)/b39-27-
InChIKey: GKUJVGYRWHGSBN-NOACJBATSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Pseudoceratinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 728.5709999999998
TPSA？: 154.72000000000003
MolLogP？: 6.834700000000005
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 2008 | GI50 | 28000.0 | nM | 10.1021/jm051030l |
| Homo sapiens | HT-29 | GI50 | 29000.0 | nM | 10.1021/jm051030l |
| Homo sapiens | MDA-MB-231 | GI50 | 28000.0 | nM | 10.1021/jm051030l |
| Homo sapiens | PC-3 | GI50 | 30000.0 | nM | 10.1021/jm051030l |
| Mus musculus | L1210 | GI50 | 9000.0 | nM | 10.1021/jm051030l |
| Rattus norvegicus | Dynein heavy chain | IC50 | 50000.0 | nM | 10.1021/jm051030l |