Aulosirazole
| Internal ID | 884823e1-6ccf-4136-8a4e-1a20e7ae6320 |
| Taxonomy | Organoheterocyclic compounds > Naphthothiazoles |
| IUPAC Name | 5-hydroxy-3-methoxybenzo[f][1,2]benzothiazole-4,9-dione |
| SMILES (Canonical) | COC1=NSC2=C1C(=O)C3=C(C2=O)C=CC=C3O |
| SMILES (Isomeric) | COC1=NSC2=C1C(=O)C3=C(C2=O)C=CC=C3O |
| InChI | InChI=1S/C12H7NO4S/c1-17-12-8-10(16)7-5(3-2-4-6(7)14)9(15)11(8)18-13-12/h2-4,14H,1H3 |
| InChI Key | SYNUZZXUSLTSQM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H7NO4S |
| Molecular Weight | 261.25 g/mol |
| Exact Mass | 261.00957888 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL4560295 |
| DTXSID101334483 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.5578 | 55.78% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7378 | 73.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9401 | 94.01% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9240 | 92.40% |
| P-glycoprotein inhibitior | - | 0.8814 | 88.14% |
| P-glycoprotein substrate | - | 0.8654 | 86.54% |
| CYP3A4 substrate | + | 0.5171 | 51.71% |
| CYP2C9 substrate | - | 0.8137 | 81.37% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| CYP3A4 inhibition | - | 0.6759 | 67.59% |
| CYP2C9 inhibition | - | 0.6434 | 64.34% |
| CYP2C19 inhibition | - | 0.6682 | 66.82% |
| CYP2D6 inhibition | - | 0.8632 | 86.32% |
| CYP1A2 inhibition | + | 0.7367 | 73.67% |
| CYP2C8 inhibition | - | 0.7811 | 78.11% |
| CYP inhibitory promiscuity | - | 0.6770 | 67.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7743 | 77.43% |
| Carcinogenicity (trinary) | Non-required | 0.5227 | 52.27% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9119 | 91.19% |
| Ames mutagenesis | + | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8263 | 82.63% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7915 | 79.15% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7237 | 72.37% |
| Acute Oral Toxicity (c) | III | 0.5632 | 56.32% |
| Estrogen receptor binding | + | 0.7088 | 70.88% |
| Androgen receptor binding | - | 0.4942 | 49.42% |
| Thyroid receptor binding | - | 0.5538 | 55.38% |
| Glucocorticoid receptor binding | + | 0.6548 | 65.48% |
| Aromatase binding | + | 0.6897 | 68.97% |
| PPAR gamma | + | 0.5702 | 57.02% |
| Honey bee toxicity | - | 0.9271 | 92.71% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8791 | 87.91% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase |
80.3 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.90% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.89% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.71% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.03% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.99% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.86% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.18% | 91.11% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 87.96% | 91.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.89% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.11% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.82% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.61% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.47% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.78% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.74% | 94.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.92% | 93.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.19% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10332864 |
| LOTUS | LTS0024162 |
| wikiData | Q104197784 |