3-Amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
| Internal ID | aad68fe7-97e8-4777-b8b5-cbbdaabbcf57 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines |
| IUPAC Name | 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one |
| SMILES (Canonical) | C1=CC=C2C(=C1)C3=C4C(=N2)C5=C(C=CN=C5C(=O)C4=NC=C3)N |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C3=C4C(=N2)C5=C(C=CN=C5C(=O)C4=NC=C3)N |
| InChI | InChI=1S/C18H10N4O/c19-11-6-8-21-17-14(11)15-13-10(5-7-20-16(13)18(17)23)9-3-1-2-4-12(9)22-15/h1-8H,(H2,19,21) |
| InChI Key | CTMGEBRFAKYRJS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H10N4O |
| Molecular Weight | 298.30 g/mol |
| Exact Mass | 298.08546096 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| SCHEMBL6408305 |
![2D Structure of 3-Amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/f43904b0-835e-11ee-8bef-6d40befab12a.jpg "2D Structure of 3-Amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5182 | 51.82% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3819 | 38.19% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9532 | 95.32% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5599 | 55.99% |
| P-glycoprotein inhibitior | - | 0.8011 | 80.11% |
| P-glycoprotein substrate | - | 0.8959 | 89.59% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4610 | 46.10% |
| CYP3A4 inhibition | - | 0.7622 | 76.22% |
| CYP2C9 inhibition | - | 0.9160 | 91.60% |
| CYP2C19 inhibition | - | 0.8025 | 80.25% |
| CYP2D6 inhibition | - | 0.8663 | 86.63% |
| CYP1A2 inhibition | + | 0.8284 | 82.84% |
| CYP2C8 inhibition | + | 0.5528 | 55.28% |
| CYP inhibitory promiscuity | + | 0.6595 | 65.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6272 | 62.72% |
| Eye corrosion | - | 0.9973 | 99.73% |
| Eye irritation | - | 0.7817 | 78.17% |
| Skin irritation | - | 0.5576 | 55.76% |
| Skin corrosion | - | 0.9760 | 97.60% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7965 | 79.65% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8914 | 89.14% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6143 | 61.43% |
| Acute Oral Toxicity (c) | III | 0.6513 | 65.13% |
| Estrogen receptor binding | + | 0.9633 | 96.33% |
| Androgen receptor binding | + | 0.8789 | 87.89% |
| Thyroid receptor binding | + | 0.8064 | 80.64% |
| Glucocorticoid receptor binding | + | 0.9363 | 93.63% |
| Aromatase binding | + | 0.9543 | 95.43% |
| PPAR gamma | + | 0.9034 | 90.34% |
| Honey bee toxicity | - | 0.8247 | 82.47% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.8622 | 86.22% |
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 |
|---|---|---|---|---|
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.54% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.56% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 93.48% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.91% | 97.00% |
| CHEMBL240 | Q12809 | HERG | 87.35% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.08% | 85.14% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 87.05% | 96.47% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.61% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.08% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.00% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.67% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.57% | 94.62% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.04% | 80.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.01% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.55% | 94.73% |
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 | 10469962 |
| LOTUS | LTS0098197 |
| wikiData | Q104969885 |