Fosfadecin
| Internal ID | a67ddc8d-12c4-41e7-9bc3-abb379c75a92 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside monophosphates |
| IUPAC Name | [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(3-methyloxiran-2-yl)phosphinic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H19N5O10P2/c1-5-13(26-5)29(21,22)28-30(23,24)25-2-6-8(19)9(20)12(27-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12-13,19-20H,2H2,1H3,(H,21,22)(H,23,24)(H2,14,15,16) |
| InChI Key | XLKKASKVRUMAHE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H19N5O10P2 |
| Molecular Weight | 467.27 g/mol |
| Exact Mass | 467.06071582 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -0.91 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| 120909-50-4 |
| [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(3-methyloxiran-2-yl)phosphinic acid |
| Tan 930 |
| DTXSID80923602 |
| TAN-930 |
| 5'-Adenylic acid, monoanhydride with (3-methyloxiranyl)phosphonic acid, (2R-cis)- |
| 9-[5-O-(Hydroxy{[hydroxy(3-methyloxiran-2-yl)phosphoryl]oxy}phosphoryl)pentofuranosyl]-9H-purin-6-amine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6455 | 64.55% |
| Caco-2 | - | 0.8998 | 89.98% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.3746 | 37.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9316 | 93.16% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8401 | 84.01% |
| P-glycoprotein inhibitior | - | 0.6218 | 62.18% |
| P-glycoprotein substrate | - | 0.6537 | 65.37% |
| CYP3A4 substrate | + | 0.5601 | 56.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.9452 | 94.52% |
| CYP2C9 inhibition | - | 0.9117 | 91.17% |
| CYP2C19 inhibition | - | 0.9056 | 90.56% |
| CYP2D6 inhibition | - | 0.8852 | 88.52% |
| CYP1A2 inhibition | - | 0.8697 | 86.97% |
| CYP2C8 inhibition | - | 0.7091 | 70.91% |
| CYP inhibitory promiscuity | - | 0.9606 | 96.06% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5272 | 52.72% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9646 | 96.46% |
| Skin irritation | - | 0.7649 | 76.49% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6815 | 68.15% |
| Micronuclear | + | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6023 | 60.23% |
| skin sensitisation | - | 0.8433 | 84.33% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7897 | 78.97% |
| Acute Oral Toxicity (c) | III | 0.6214 | 62.14% |
| Estrogen receptor binding | + | 0.6392 | 63.92% |
| Androgen receptor binding | + | 0.7785 | 77.85% |
| Thyroid receptor binding | + | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | - | 0.6094 | 60.94% |
| Aromatase binding | + | 0.7533 | 75.33% |
| PPAR gamma | + | 0.5692 | 56.92% |
| Honey bee toxicity | - | 0.7662 | 76.62% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.5772 | 57.72% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.97% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 98.05% | 80.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.66% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.88% | 94.73% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 92.09% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.91% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.49% | 97.53% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.83% | 95.93% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.76% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.21% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.10% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.21% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.36% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.50% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.43% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.22% | 93.65% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.04% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.34% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.24% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 149126 |
| LOTUS | LTS0182512 |
| wikiData | Q82897617 |