N-Formyl-l-kynurenine
| Internal ID | 1158bf29-702c-4a77-a92d-61f249cdb399 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (2S)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 |
| InChI Key | BYHJHXPTQMMKCA-QMMMGPOBSA-N |
| Popularity | 54 references in papers |
| Molecular Formula | C11H12N2O4 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.07970687 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| (S)-2-Amino-4-(2-formamidophenyl)-4-oxobutanoic acid |
| N'-formylkynurenine |
| N-Formyl-L-kynurenine |
| (2S)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid |
| L-Formylkynurenine |
| N'-formyl-L-Kynurenine |
| Formylkynurenine |
| Formyl-L-Kynurenine |
| Formylkynurenine, (S)- |
| Kynurenine, N'-formyl- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5261 | 52.61% |
| Caco-2 | - | 0.7653 | 76.53% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7315 | 73.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9149 | 91.49% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9106 | 91.06% |
| P-glycoprotein inhibitior | - | 0.9885 | 98.85% |
| P-glycoprotein substrate | - | 0.9023 | 90.23% |
| CYP3A4 substrate | - | 0.7155 | 71.55% |
| CYP2C9 substrate | - | 0.7895 | 78.95% |
| CYP2D6 substrate | - | 0.8136 | 81.36% |
| CYP3A4 inhibition | - | 0.9809 | 98.09% |
| CYP2C9 inhibition | - | 0.9520 | 95.20% |
| CYP2C19 inhibition | - | 0.9411 | 94.11% |
| CYP2D6 inhibition | - | 0.9469 | 94.69% |
| CYP1A2 inhibition | - | 0.9456 | 94.56% |
| CYP2C8 inhibition | - | 0.7620 | 76.20% |
| CYP inhibitory promiscuity | - | 0.9782 | 97.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.7927 | 79.27% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.8587 | 85.87% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8778 | 87.78% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5208 | 52.08% |
| skin sensitisation | - | 0.8947 | 89.47% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5262 | 52.62% |
| Acute Oral Toxicity (c) | III | 0.5669 | 56.69% |
| Estrogen receptor binding | - | 0.7926 | 79.26% |
| Androgen receptor binding | - | 0.6193 | 61.93% |
| Thyroid receptor binding | - | 0.8306 | 83.06% |
| Glucocorticoid receptor binding | + | 0.5532 | 55.32% |
| Aromatase binding | - | 0.6491 | 64.91% |
| PPAR gamma | - | 0.5333 | 53.33% |
| Honey bee toxicity | - | 0.8990 | 89.90% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6698 | 66.98% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.21% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.55% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.16% | 89.34% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.96% | 90.20% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.39% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.09% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 439788 |
| LOTUS | LTS0102517 |
| wikiData | Q27104120 |