1,1,5,10-tetraoxo-3,4,6,7-tetrahydro-2H-pyrido[2,3-g][1,4]benzothiazine-7-carboxylic acid
| Internal ID | 4f3e7107-4582-42fd-8855-ccb665cb00b7 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 1,1,5,10-tetraoxo-3,4,6,7-tetrahydro-2H-pyrido[2,3-g][1,4]benzothiazine-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10N2O6S/c15-9-5-1-2-6(12(17)18)14-7(5)10(16)8-11(9)21(19,20)4-3-13-8/h1-2,6,13-14H,3-4H2,(H,17,18) |
| InChI Key | RIAQIBXBZCYHMD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H10N2O6S |
| Molecular Weight | 310.28 g/mol |
| Exact Mass | 310.02595722 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -1.77 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,1,5,10-tetraoxo-3,4,6,7-tetrahydro-2H-pyrido[2,3-g][1,4]benzothiazine-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/11510-tetraoxo-3467-tetrahydro-2h-pyrido23-g14benzothiazine-7-carboxylic-acid.jpg "2D Structure of 1,1,5,10-tetraoxo-3,4,6,7-tetrahydro-2H-pyrido[2,3-g][1,4]benzothiazine-7-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6996 | 69.96% |
| Caco-2 | - | 0.8197 | 81.97% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4262 | 42.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8949 | 89.49% |
| P-glycoprotein inhibitior | - | 0.9669 | 96.69% |
| P-glycoprotein substrate | - | 0.8097 | 80.97% |
| CYP3A4 substrate | - | 0.5493 | 54.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8626 | 86.26% |
| CYP3A4 inhibition | - | 0.9262 | 92.62% |
| CYP2C9 inhibition | - | 0.6859 | 68.59% |
| CYP2C19 inhibition | - | 0.7361 | 73.61% |
| CYP2D6 inhibition | - | 0.8605 | 86.05% |
| CYP1A2 inhibition | - | 0.6985 | 69.85% |
| CYP2C8 inhibition | - | 0.9043 | 90.43% |
| CYP inhibitory promiscuity | - | 0.8996 | 89.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6915 | 69.15% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9632 | 96.32% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9109 | 91.09% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8165 | 81.65% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6305 | 63.05% |
| skin sensitisation | - | 0.8257 | 82.57% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7627 | 76.27% |
| Acute Oral Toxicity (c) | III | 0.5933 | 59.33% |
| Estrogen receptor binding | - | 0.7409 | 74.09% |
| Androgen receptor binding | + | 0.6568 | 65.68% |
| Thyroid receptor binding | - | 0.7834 | 78.34% |
| Glucocorticoid receptor binding | - | 0.6887 | 68.87% |
| Aromatase binding | - | 0.6650 | 66.50% |
| PPAR gamma | + | 0.6284 | 62.84% |
| Honey bee toxicity | - | 0.8894 | 88.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.6084 | 60.84% |
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 | 91.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.01% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.74% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.27% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.05% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44445522 |
| LOTUS | LTS0236831 |
| wikiData | Q105236740 |