N-[2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide
| Internal ID | 1fab3841-1abd-4ee0-9138-c59acd5b91de |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridones > Pyrido[2,3,4-kl]acridones |
| IUPAC Name | N-[2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H17N3O3/c1-11(24)22-10-17(26-2)14-9-16(25)20-18-13(7-8-21-20)12-5-3-4-6-15(12)23-19(14)18/h3-9,17H,10H2,1-2H3,(H,22,24) |
| InChI Key | XVMDNDSXCKCUAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H17N3O3 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.12699141 g/mol |
| Topological Polar Surface Area (TPSA) | 81.20 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/c42b5e40-8619-11ee-b401-679358ba588a.jpg "2D Structure of N-[2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.6239 | 62.39% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7698 | 76.98% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.8872 | 88.72% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8732 | 87.32% |
| P-glycoprotein inhibitior | + | 0.6705 | 67.05% |
| P-glycoprotein substrate | - | 0.6408 | 64.08% |
| CYP3A4 substrate | + | 0.6234 | 62.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | + | 0.6311 | 63.11% |
| CYP2C9 inhibition | + | 0.5163 | 51.63% |
| CYP2C19 inhibition | + | 0.5172 | 51.72% |
| CYP2D6 inhibition | - | 0.8940 | 89.40% |
| CYP1A2 inhibition | + | 0.6142 | 61.42% |
| CYP2C8 inhibition | + | 0.6907 | 69.07% |
| CYP inhibitory promiscuity | + | 0.6019 | 60.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6411 | 64.11% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9861 | 98.61% |
| Skin irritation | - | 0.8316 | 83.16% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8501 | 85.01% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8923 | 89.23% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5843 | 58.43% |
| Acute Oral Toxicity (c) | III | 0.6441 | 64.41% |
| Estrogen receptor binding | + | 0.7936 | 79.36% |
| Androgen receptor binding | + | 0.7849 | 78.49% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | + | 0.7514 | 75.14% |
| Aromatase binding | - | 0.4925 | 49.25% |
| PPAR gamma | + | 0.7944 | 79.44% |
| Honey bee toxicity | - | 0.8877 | 88.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.6850 | 68.50% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.74% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.50% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.44% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.25% | 99.23% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 91.13% | 96.47% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.09% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 91.01% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.10% | 96.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.92% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.49% | 98.59% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.42% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.17% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.54% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.02% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.79% | 97.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.52% | 91.49% |
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 | 10020578 |
| LOTUS | LTS0095469 |
| wikiData | Q105342964 |