(5E)-3-amino-5-(5-amino-2,6-dioxo-3-pyridinylidene)pyridine-2,6-dione
| Internal ID | 78e823ce-b970-43e6-9729-57dc36f663c8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5E)-3-amino-5-(5-amino-2,6-dioxo-3-pyridinylidene)pyridine-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8N4O4/c11-5-1-3(7(15)13-9(5)17)4-2-6(12)10(18)14-8(4)16/h1-2H,11-12H2,(H,13,15,17)(H,14,16,18)/b4-3+ |
| InChI Key | ALDIVIWLBSDGGN-ONEGZZNKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H8N4O4 |
| Molecular Weight | 248.19 g/mol |
| Exact Mass | 248.05455475 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -2.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9576 | 95.76% |
| Caco-2 | + | 0.5367 | 53.67% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5196 | 51.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9632 | 96.32% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9568 | 95.68% |
| BSEP inhibitior | - | 0.8479 | 84.79% |
| P-glycoprotein inhibitior | - | 0.9249 | 92.49% |
| P-glycoprotein substrate | - | 0.9366 | 93.66% |
| CYP3A4 substrate | - | 0.7629 | 76.29% |
| CYP2C9 substrate | - | 0.6186 | 61.86% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.6449 | 64.49% |
| CYP2C9 inhibition | - | 0.6915 | 69.15% |
| CYP2C19 inhibition | - | 0.6797 | 67.97% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.7354 | 73.54% |
| CYP2C8 inhibition | - | 0.9938 | 99.38% |
| CYP inhibitory promiscuity | - | 0.8326 | 83.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7610 | 76.10% |
| Carcinogenicity (trinary) | Non-required | 0.5958 | 59.58% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | + | 0.6170 | 61.70% |
| Skin irritation | - | 0.7819 | 78.19% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6868 | 68.68% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.8177 | 81.77% |
| skin sensitisation | - | 0.8898 | 88.98% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6941 | 69.41% |
| Acute Oral Toxicity (c) | III | 0.5463 | 54.63% |
| Estrogen receptor binding | + | 0.5372 | 53.72% |
| Androgen receptor binding | - | 0.6572 | 65.72% |
| Thyroid receptor binding | - | 0.5644 | 56.44% |
| Glucocorticoid receptor binding | + | 0.6952 | 69.52% |
| Aromatase binding | + | 0.5682 | 56.82% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.8048 | 80.48% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6001 | 60.01% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.45% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.03% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.25% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5492261 |
| LOTUS | LTS0102293 |
| wikiData | Q11712142 |