3-{2-[(2-methoxy-3-{[(Z)-octadecyl-C-hydroxycarbonimidoyl]oxy}propyl phosphonato)oxy]ethyl}-1,3-thiazol-3-ium
AlkaPlorer ID: AK322664
Synonym: None
IUPAC Name: [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
Structure
SMILES: CCCCCCCCCCCCCCCCCCN=C(O)OCC(COP(=O)([O-])OCC[N+]1=CSC=C1)OC
InChI: InChI=1S/C28H53N2O7PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-28(31)35-24-27(34-2)25-37-38(32,33)36-22-20-30-21-23-39-26-30/h21,23,26-27H,3-20,22,24-25H2,1-2H3,(H-,29,31,32,33)
InChIKey: NMHKTASGTFXJPL-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Morus australis | Morus | Moraceae | Rosales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 592.7800000000002
TPSA？: 113.52
MolLogP？: 6.744300000000007
Number of H-Donors: 1
Number of H-Acceptors: 8
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cavia porcellus | Cavia porcellus | Protection | 32.0 | % | 10.1021/jm00397a025 |
| Cavia porcellus | Cavia porcellus | Protection | 53.0 | % | 10.1021/jm00397a025 |
| Cavia porcellus | Cavia porcellus | Protection | 62.0 | % | 10.1021/jm00397a025 |
| Cavia porcellus | Cavia porcellus | Protection | 69.0 | % | 10.1021/jm00397a025 |
| Cavia porcellus | Cavia porcellus | Protection | 72.0 | % | 10.1021/jm00397a025 |
| Cavia porcellus | Cavia porcellus | Protection | 85.0 | % | 10.1021/jm00397a025 |
| Cavia porcellus | Platelet activating factor receptor | IC50 | 7800.0 | nM | 10.1021/jm00121a012 |
| Cavia porcellus | Platelet activating factor receptor | IC50 | 25900.0 | nM | 10.1021/jm00057a008 |
| Equus caballus | Ferritin light chain | Potency | 39810.7 | nM | None |
| Homo sapiens | 78 kDa glucose-regulated protein | Potency | 18492.7 | nM | None |
| Homo sapiens | Alpha-synuclein | Potency | 29092.9 | nM | None |
| Homo sapiens | Ataxin-2 | Potency | 28183.8 | nM | None |
| Homo sapiens | Ataxin-2 | Potency | 31622.8 | nM | None |
| Homo sapiens | Bloom syndrome protein | Potency | 35481.3 | nM | None |
| Homo sapiens | Cerebroside-sulfatase | Potency | 6012.0 | nM | None |
| Homo sapiens | DNA-(apurinic or apyrimidinic site) lyase | Potency | 891.3 | nM | None |
| Homo sapiens | Geminin | Potency | 22387.2 | nM | None |
| Homo sapiens | Geminin | Potency | 32642.7 | nM | None |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 21192.3 | nM | None |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 79432.8 | nM | None |
| Homo sapiens | Platelet activating factor receptor | IC50 | 600.0 | nM | 10.1021/jm00397a034 |
| Homo sapiens | Prelamin-A/C | Potency | 19952.6 | nM | None |
| Homo sapiens | Prelamin-A/C | Potency | 25118.9 | nM | None |
| Homo sapiens | Regulator of G-protein signaling 4 | Potency | 5967.1 | nM | None |
| Homo sapiens | Serine/threonine-protein kinase mTOR | Potency | 23280.9 | nM | None |
| Homo sapiens | Serine/threonine-protein kinase mTOR | Potency | 26121.6 | nM | None |
| Homo sapiens | SH-SY5Y | Potency | 31622.8 | nM | None |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase 1 | Potency | 19952.6 | nM | None |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase 2 | Potency | 14689.2 | nM | None |
| Oryctolagus cuniculus | Oryctolagus cuniculus | EC50 | 30500.0 | nM | 10.1021/jm00397a025 |
| Oryctolagus cuniculus | Oryctolagus cuniculus | EC50 | 89000.0 | nM | 10.1021/jm00397a025 |
| Oryctolagus cuniculus | Oryctolagus cuniculus | ED50 | 100.0 | uM | 10.1021/jm00397a025 |
| Oryctolagus cuniculus | Oryctolagus cuniculus | IC50 | 25900.0 | nM | 10.1021/jm00087a023 |
| Oryctolagus cuniculus | Oryctolagus cuniculus | Lethality | 11.0 | dead/total | 10.1021/jm00087a023 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 12589.25 | nM | 10.1038/nchembio.215 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 15848.93 | nM | 10.1038/nchembio.215 |
| Rattus norvegicus | Rattus norvegicus | Protection | 0.0 | % | 10.1021/jm00397a025 |
| Rattus norvegicus | Rattus norvegicus | Protection | 45.0 | % | 10.1021/jm00397a025 |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Potency | 562.3 | nM | None |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Potency | 631.0 | nM | None |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Potency | 26679.5 | nM | None |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | Potency | 1032.3 | nM | None |
| Trypanosoma brucei | 6-phospho-1-fructokinase | Potency | 37.9 | nM | None |
| Trypanosoma cruzi | Cruzipain | Potency | 31622.8 | nM | None |
| None | NON-PROTEIN TARGET | Activity | 85.96 | % | 10.1016/j.bmcl.2016.11.046 |
| None | NON-PROTEIN TARGET | IC50 | 1100.0 | nM | 10.1021/np960157y |
| None | NON-PROTEIN TARGET | Inhibition | 94.8 | % | 10.1021/np400772h |
| None | NON-PROTEIN TARGET | Potency | 7943.3 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 11220.2 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 17782.8 | nM | None |
| None | Unchecked | Inhibition | nan | % | 10.1038/nchembio873 |
| None | Unchecked | Potency | 5011.9 | nM | None |