7-Methoxy-5-(pyridin-2-yl)isothiazolo[4,5-b]pyridine
| Internal ID | 6864e1e4-6c3c-4319-935b-250f71f5b40c |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | 7-methoxy-5-pyridin-2-yl-[1,2]thiazolo[4,5-b]pyridine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H9N3OS/c1-16-11-6-9(8-4-2-3-5-13-8)15-10-7-14-17-12(10)11/h2-7H,1H3 |
| InChI Key | IPFRVDBHTAUDIX-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C12H9N3OS |
| Molecular Weight | 243.29 g/mol |
| Exact Mass | 243.04663309 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| SF2738F |
| 7-methoxy-5-(pyridin-2-yl)isothiazolo[4,5-b]pyridine |
![2D Structure of 7-Methoxy-5-(pyridin-2-yl)isothiazolo[4,5-b]pyridine](https://plantaedb.com/storage/docs/compounds/2023/11/7-methoxy-5-pyridin-2-ylisothiazolo45-bpyridine.jpg "2D Structure of 7-Methoxy-5-(pyridin-2-yl)isothiazolo[4,5-b]pyridine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5741 | 57.41% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7350 | 73.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9544 | 95.44% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4773 | 47.73% |
| P-glycoprotein inhibitior | - | 0.9272 | 92.72% |
| P-glycoprotein substrate | - | 0.6362 | 63.62% |
| CYP3A4 substrate | - | 0.5320 | 53.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6697 | 66.97% |
| CYP3A4 inhibition | - | 0.5608 | 56.08% |
| CYP2C9 inhibition | - | 0.5664 | 56.64% |
| CYP2C19 inhibition | + | 0.7076 | 70.76% |
| CYP2D6 inhibition | - | 0.7142 | 71.42% |
| CYP1A2 inhibition | + | 0.9426 | 94.26% |
| CYP2C8 inhibition | + | 0.8539 | 85.39% |
| CYP inhibitory promiscuity | + | 0.8563 | 85.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5503 | 55.03% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | + | 0.7251 | 72.51% |
| Skin irritation | - | 0.7570 | 75.70% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6259 | 62.59% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8107 | 81.07% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6229 | 62.29% |
| Acute Oral Toxicity (c) | III | 0.5813 | 58.13% |
| Estrogen receptor binding | + | 0.8978 | 89.78% |
| Androgen receptor binding | + | 0.5928 | 59.28% |
| Thyroid receptor binding | + | 0.6185 | 61.85% |
| Glucocorticoid receptor binding | + | 0.7966 | 79.66% |
| Aromatase binding | + | 0.9433 | 94.33% |
| PPAR gamma | + | 0.5543 | 55.43% |
| Honey bee toxicity | - | 0.9011 | 90.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7245 | 72.45% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.83% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 95.47% | 97.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.57% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.34% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.03% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.45% | 91.11% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 89.04% | 94.03% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.87% | 93.10% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.19% | 92.97% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.97% | 96.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.49% | 89.44% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.79% | 96.47% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.56% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.40% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.36% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.53% | 100.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.37% | 85.49% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.95% | 88.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.26% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.04% | 90.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.77% | 92.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.48% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.31% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10060329 |
| LOTUS | LTS0188956 |
| wikiData | Q77494713 |