7,9-dibromo-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-N-methyl-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
| Internal ID | cb6396fe-0a27-419f-81ad-b1c083e2f365 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-N-methyl-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| SMILES (Canonical) | CN(C)CCCOC1=C(C=C(C=C1Br)CCN(C)C(=O)C2=NOC3(C2)C=C(C(=C(C3O)Br)OC)Br)Br |
| SMILES (Isomeric) | CN(C)CCCOC1=C(C=C(C=C1Br)CCN(C)C(=O)C2=NOC3(C2)C=C(C(=C(C3O)Br)OC)Br)Br |
| InChI | InChI=1S/C24H29Br4N3O5/c1-30(2)7-5-9-35-20-15(25)10-14(11-16(20)26)6-8-31(3)23(33)18-13-24(36-29-18)12-17(27)21(34-4)19(28)22(24)32/h10-12,22,32H,5-9,13H2,1-4H3 |
| InChI Key | VCCOVKIVTNNRGV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29Br4N3O5 |
| Molecular Weight | 759.10 g/mol |
| Exact Mass | 758.87997 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-N-methyl-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/79f1f5c0-8604-11ee-8e19-19c36a28c8cc.jpg "2D Structure of 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-N-methyl-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | - | 0.7411 | 74.11% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4802 | 48.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7391 | 73.91% |
| P-glycoprotein inhibitior | + | 0.6547 | 65.47% |
| P-glycoprotein substrate | + | 0.6127 | 61.27% |
| CYP3A4 substrate | + | 0.7512 | 75.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6841 | 68.41% |
| CYP3A4 inhibition | - | 0.6584 | 65.84% |
| CYP2C9 inhibition | - | 0.6964 | 69.64% |
| CYP2C19 inhibition | - | 0.6060 | 60.60% |
| CYP2D6 inhibition | - | 0.7866 | 78.66% |
| CYP1A2 inhibition | - | 0.8209 | 82.09% |
| CYP2C8 inhibition | + | 0.6840 | 68.40% |
| CYP inhibitory promiscuity | - | 0.8145 | 81.45% |
| UGT catelyzed | - | 0.5841 | 58.41% |
| Carcinogenicity (binary) | - | 0.7610 | 76.10% |
| Carcinogenicity (trinary) | Non-required | 0.4945 | 49.45% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9510 | 95.10% |
| Skin irritation | - | 0.7640 | 76.40% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4379 | 43.79% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | - | 0.8220 | 82.20% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8298 | 82.98% |
| Acute Oral Toxicity (c) | III | 0.6034 | 60.34% |
| Estrogen receptor binding | + | 0.7618 | 76.18% |
| Androgen receptor binding | + | 0.6582 | 65.82% |
| Thyroid receptor binding | + | 0.5632 | 56.32% |
| Glucocorticoid receptor binding | + | 0.5917 | 59.17% |
| Aromatase binding | + | 0.6183 | 61.83% |
| PPAR gamma | + | 0.6044 | 60.44% |
| Honey bee toxicity | - | 0.8011 | 80.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9561 | 95.61% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.91% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.34% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.47% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.72% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.07% | 92.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.49% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.76% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.38% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.20% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.90% | 94.45% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.63% | 89.44% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.00% | 90.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.76% | 95.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.97% | 97.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.65% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.50% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.95% | 96.90% |
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 | 73837774 |
| LOTUS | LTS0164904 |
| wikiData | Q105283618 |