2-Acetamido-3-(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanylpropanoic acid
| Internal ID | 83428d06-28d5-488d-a007-315a173f60ce |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 2-acetamido-3-(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H15N3O6S/c1-8(23)20-11(18(25)26)7-28-17-15(19)12(24)5-14-16(17)21-10-4-9(6-22)2-3-13(10)27-14/h2-6,11H,7,19H2,1H3,(H,20,23)(H,25,26) |
| InChI Key | CBXHEDPBKOZZSI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H15N3O6S |
| Molecular Weight | 401.40 g/mol |
| Exact Mass | 401.06815638 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.9494 | 94.94% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3958 | 39.58% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8621 | 86.21% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8104 | 81.04% |
| P-glycoprotein inhibitior | - | 0.6250 | 62.50% |
| P-glycoprotein substrate | + | 0.5115 | 51.15% |
| CYP3A4 substrate | + | 0.5816 | 58.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.8881 | 88.81% |
| CYP2C9 inhibition | - | 0.6087 | 60.87% |
| CYP2C19 inhibition | - | 0.7211 | 72.11% |
| CYP2D6 inhibition | - | 0.8578 | 85.78% |
| CYP1A2 inhibition | - | 0.6694 | 66.94% |
| CYP2C8 inhibition | + | 0.5249 | 52.49% |
| CYP inhibitory promiscuity | - | 0.7627 | 76.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5340 | 53.40% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9897 | 98.97% |
| Skin irritation | - | 0.7965 | 79.65% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6368 | 63.68% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6679 | 66.79% |
| skin sensitisation | - | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6127 | 61.27% |
| Acute Oral Toxicity (c) | III | 0.5996 | 59.96% |
| Estrogen receptor binding | + | 0.6683 | 66.83% |
| Androgen receptor binding | + | 0.8927 | 89.27% |
| Thyroid receptor binding | - | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | + | 0.7788 | 77.88% |
| Aromatase binding | + | 0.5453 | 54.53% |
| PPAR gamma | + | 0.8294 | 82.94% |
| Honey bee toxicity | - | 0.8331 | 83.31% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7549 | 75.49% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.55% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.63% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.02% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.74% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.71% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.73% | 85.14% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.07% | 92.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.54% | 90.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.69% | 81.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.43% | 83.82% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 85.22% | 89.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.69% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.78% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.39% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.22% | 89.34% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.94% | 96.67% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.42% | 87.67% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.20% | 85.30% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.16% | 94.42% |
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 | 10092439 |
| LOTUS | LTS0230743 |
| wikiData | Q103817529 |