N-[2-[3-bromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
| Internal ID | d577f9ae-b296-4dd6-85d9-797285ade095 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | N-[2-[3-bromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide |
| SMILES (Canonical) | CNCCCOC1=C(C=C(C=C1)CCNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC)Br)Br |
| SMILES (Isomeric) | CNCCCOC1=C(C=C(C=C1)CCNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC)Br)Br |
| InChI | InChI=1S/C22H26Br3N3O4/c1-26-7-3-9-32-20-5-4-14(10-16(20)23)6-8-27-22(29)19(28-30)13-15-11-17(24)21(31-2)18(25)12-15/h4-5,10-12,26,30H,3,6-9,13H2,1-2H3,(H,27,29) |
| InChI Key | XNDOHLCTDCJWHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26Br3N3O4 |
| Molecular Weight | 636.20 g/mol |
| Exact Mass | 634.94529 g/mol |
| Topological Polar Surface Area (TPSA) | 92.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of N-[2-[3-bromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/191bc3f0-8319-11ee-9a0a-f3c9b4a75da1.jpg "2D Structure of N-[2-[3-bromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | - | 0.7167 | 71.67% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7275 | 72.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9562 | 95.62% |
| P-glycoprotein inhibitior | + | 0.6207 | 62.07% |
| P-glycoprotein substrate | + | 0.6525 | 65.25% |
| CYP3A4 substrate | + | 0.6353 | 63.53% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7012 | 70.12% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7153 | 71.53% |
| CYP2C19 inhibition | - | 0.5872 | 58.72% |
| CYP2D6 inhibition | - | 0.7375 | 73.75% |
| CYP1A2 inhibition | - | 0.6180 | 61.80% |
| CYP2C8 inhibition | + | 0.7974 | 79.74% |
| CYP inhibitory promiscuity | - | 0.6491 | 64.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6311 | 63.11% |
| Carcinogenicity (trinary) | Non-required | 0.5827 | 58.27% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9654 | 96.54% |
| Skin irritation | - | 0.7739 | 77.39% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8190 | 81.90% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8269 | 82.69% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9639 | 96.39% |
| Acute Oral Toxicity (c) | III | 0.6395 | 63.95% |
| Estrogen receptor binding | + | 0.7337 | 73.37% |
| Androgen receptor binding | + | 0.7422 | 74.22% |
| Thyroid receptor binding | + | 0.5853 | 58.53% |
| Glucocorticoid receptor binding | + | 0.6342 | 63.42% |
| Aromatase binding | + | 0.6014 | 60.14% |
| PPAR gamma | + | 0.7590 | 75.90% |
| Honey bee toxicity | - | 0.8622 | 86.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8784 | 87.84% |
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 | 97.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.44% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.29% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.90% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.85% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.29% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.29% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.58% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.33% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.20% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.30% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.05% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.35% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.05% | 91.24% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.81% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.61% | 95.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.08% | 89.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.48% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.07% | 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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| PubChem | 73837773 |
| LOTUS | LTS0157810 |
| wikiData | Q105331578 |