9-(2-Acetamido-2-carboxyethyl)sulfanyl-8-amino-7-oxophenoxazine-2-carboxylic acid
| Internal ID | 752acad7-d40c-4863-bf59-cadf9ab98812 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 9-(2-acetamido-2-carboxyethyl)sulfanyl-8-amino-7-oxophenoxazine-2-carboxylic acid |
| SMILES (Canonical) | CC(=O)NC(CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C(=O)O)N)C(=O)O |
| SMILES (Isomeric) | CC(=O)NC(CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C(=O)O)N)C(=O)O |
| InChI | InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27) |
| InChI Key | KUPQDUIOULXTJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H15N3O7S |
| Molecular Weight | 417.40 g/mol |
| Exact Mass | 417.06307100 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.9533 | 95.33% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3958 | 39.58% |
| OATP2B1 inhibitior | - | 0.5754 | 57.54% |
| OATP1B1 inhibitior | + | 0.8960 | 89.60% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7032 | 70.32% |
| P-glycoprotein inhibitior | - | 0.6461 | 64.61% |
| P-glycoprotein substrate | + | 0.5535 | 55.35% |
| CYP3A4 substrate | + | 0.5526 | 55.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| 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 | + | 0.6319 | 63.19% |
| 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 | - | 0.9779 | 97.79% |
| Skin irritation | - | 0.7965 | 79.65% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7309 | 73.09% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6034 | 60.34% |
| skin sensitisation | - | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5940 | 59.40% |
| Acute Oral Toxicity (c) | III | 0.5996 | 59.96% |
| Estrogen receptor binding | + | 0.6450 | 64.50% |
| Androgen receptor binding | + | 0.8844 | 88.44% |
| Thyroid receptor binding | - | 0.5539 | 55.39% |
| Glucocorticoid receptor binding | + | 0.7030 | 70.30% |
| Aromatase binding | + | 0.5380 | 53.80% |
| PPAR gamma | + | 0.8222 | 82.22% |
| Honey bee toxicity | - | 0.8578 | 85.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 98.49% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 96.63% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.93% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.55% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.44% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.15% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.80% | 83.82% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.43% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.41% | 99.23% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 88.71% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.91% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.36% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.97% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.84% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.38% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.45% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.89% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.21% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.10% | 100.00% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.01% | 95.48% |
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 | 10432103 |
| LOTUS | LTS0020810 |
| wikiData | Q104170611 |