3-Bromo-14-methoxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
| Internal ID | efcedea2-c115-48fa-93c7-bc8681ef272e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 3-bromo-14-methoxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione |
| SMILES (Canonical) | CN1C(=O)NC2C1(CC3C2NC(=O)C4=CC=C(N34)Br)OC |
| SMILES (Isomeric) | CN1C(=O)NC2C1(CC3C2NC(=O)C4=CC=C(N34)Br)OC |
| InChI | InChI=1S/C13H15BrN4O3/c1-17-12(20)16-10-9-7(5-13(10,17)21-2)18-6(11(19)15-9)3-4-8(18)14/h3-4,7,9-10H,5H2,1-2H3,(H,15,19)(H,16,20) |
| InChI Key | UWPJTBJKXNLTOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H15BrN4O3 |
| Molecular Weight | 355.19 g/mol |
| Exact Mass | 354.03275 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-Bromo-14-methoxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/26ec45d0-8173-11ee-bb90-f1532a92fab5.jpg "2D Structure of 3-Bromo-14-methoxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | - | 0.5596 | 55.96% |
| Blood Brain Barrier | + | 0.5787 | 57.87% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4735 | 47.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9211 | 92.11% |
| P-glycoprotein inhibitior | - | 0.8591 | 85.91% |
| P-glycoprotein substrate | - | 0.6511 | 65.11% |
| CYP3A4 substrate | + | 0.5894 | 58.94% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.9206 | 92.06% |
| CYP2C9 inhibition | - | 0.7998 | 79.98% |
| CYP2C19 inhibition | - | 0.6794 | 67.94% |
| CYP2D6 inhibition | - | 0.9210 | 92.10% |
| CYP1A2 inhibition | - | 0.6456 | 64.56% |
| CYP2C8 inhibition | - | 0.8654 | 86.54% |
| CYP inhibitory promiscuity | - | 0.8080 | 80.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7732 | 77.32% |
| Carcinogenicity (trinary) | Non-required | 0.6316 | 63.16% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9861 | 98.61% |
| Skin irritation | - | 0.8106 | 81.06% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4674 | 46.74% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6423 | 64.23% |
| Acute Oral Toxicity (c) | III | 0.6031 | 60.31% |
| Estrogen receptor binding | + | 0.6580 | 65.80% |
| Androgen receptor binding | - | 0.4913 | 49.13% |
| Thyroid receptor binding | + | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | - | 0.7569 | 75.69% |
| Aromatase binding | + | 0.6052 | 60.52% |
| PPAR gamma | + | 0.5525 | 55.25% |
| Honey bee toxicity | - | 0.8843 | 88.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4496 | 44.96% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.36% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.19% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.06% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.72% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.59% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.32% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.13% | 92.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.90% | 90.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.70% | 96.39% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.68% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.28% | 93.99% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.85% | 91.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.81% | 93.40% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.14% | 88.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.12% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.72% | 95.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.69% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.07% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75226814 |
| LOTUS | LTS0125511 |
| wikiData | Q105280483 |