SF2738E
| Internal ID | aa322932-f888-4dac-8dd4-f2d171f93f9b |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17N3O2S/c1-10(19)17-9-13-15(21-3)14(20-2)8-12(18-13)11-6-4-5-7-16-11/h4-8H,9H2,1-3H3,(H,17,19) |
| InChI Key | BQJMSLCILFVYMK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H17N3O2S |
| Molecular Weight | 303.40 g/mol |
| Exact Mass | 303.10414797 g/mol |
| Topological Polar Surface Area (TPSA) | 89.40 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.7587 | 75.87% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8145 | 81.45% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9403 | 94.03% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7309 | 73.09% |
| P-glycoprotein inhibitior | - | 0.8088 | 80.88% |
| P-glycoprotein substrate | + | 0.5702 | 57.02% |
| CYP3A4 substrate | + | 0.5564 | 55.64% |
| CYP2C9 substrate | + | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8298 | 82.98% |
| CYP3A4 inhibition | + | 0.6587 | 65.87% |
| CYP2C9 inhibition | - | 0.5430 | 54.30% |
| CYP2C19 inhibition | + | 0.6405 | 64.05% |
| CYP2D6 inhibition | - | 0.8268 | 82.68% |
| CYP1A2 inhibition | + | 0.6450 | 64.50% |
| CYP2C8 inhibition | + | 0.7980 | 79.80% |
| CYP inhibitory promiscuity | + | 0.7086 | 70.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5749 | 57.49% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9307 | 93.07% |
| Skin irritation | - | 0.7892 | 78.92% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7984 | 79.84% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5282 | 52.82% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5891 | 58.91% |
| Acute Oral Toxicity (c) | III | 0.6096 | 60.96% |
| Estrogen receptor binding | - | 0.5635 | 56.35% |
| Androgen receptor binding | + | 0.5659 | 56.59% |
| Thyroid receptor binding | + | 0.7438 | 74.38% |
| Glucocorticoid receptor binding | + | 0.6344 | 63.44% |
| Aromatase binding | - | 0.5269 | 52.69% |
| PPAR gamma | + | 0.5911 | 59.11% |
| Honey bee toxicity | - | 0.8051 | 80.51% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | - | 0.4610 | 46.10% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.46% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.50% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.76% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.98% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.20% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.11% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.99% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.87% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.29% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.89% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.80% | 87.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.51% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.59% | 81.11% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.64% | 89.44% |
| CHEMBL240 | Q12809 | HERG | 84.89% | 89.76% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.14% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.80% | 90.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.32% | 93.10% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.18% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.59% | 95.56% |
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 | 10017861 |
| LOTUS | LTS0241390 |
| wikiData | Q103816933 |