3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-2-hydroxyiminopropanamide
| Internal ID | f87c2362-2af3-4c5e-9ffc-a14536b61929 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | 3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-2-hydroxyiminopropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28Br4N4O4/c24-16-9-14(10-17(25)21(16)34-7-1-4-28)3-6-30-23(32)20(31-33)13-15-11-18(26)22(19(27)12-15)35-8-2-5-29/h9-12,33H,1-8,13,28-29H2,(H,30,32) |
| InChI Key | PDVHVPHTIIRYDO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28Br4N4O4 |
| Molecular Weight | 744.10 g/mol |
| Exact Mass | 743.88031 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-2-hydroxyiminopropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/d4872d80-7edf-11ee-a839-bf27c24b396c.jpg "2D Structure of 3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-2-hydroxyiminopropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9616 | 96.16% |
| Caco-2 | - | 0.8643 | 86.43% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7321 | 73.21% |
| OATP2B1 inhibitior | - | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7467 | 74.67% |
| P-glycoprotein inhibitior | + | 0.6582 | 65.82% |
| P-glycoprotein substrate | - | 0.5093 | 50.93% |
| CYP3A4 substrate | + | 0.5438 | 54.38% |
| CYP2C9 substrate | - | 0.8144 | 81.44% |
| CYP2D6 substrate | - | 0.7262 | 72.62% |
| CYP3A4 inhibition | - | 0.5948 | 59.48% |
| CYP2C9 inhibition | - | 0.6889 | 68.89% |
| CYP2C19 inhibition | - | 0.5130 | 51.30% |
| CYP2D6 inhibition | - | 0.7419 | 74.19% |
| CYP1A2 inhibition | + | 0.5378 | 53.78% |
| CYP2C8 inhibition | + | 0.5707 | 57.07% |
| CYP inhibitory promiscuity | + | 0.6559 | 65.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6121 | 61.21% |
| Carcinogenicity (trinary) | Non-required | 0.5895 | 58.95% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9096 | 90.96% |
| Skin irritation | - | 0.7694 | 76.94% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6971 | 69.71% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9293 | 92.93% |
| Acute Oral Toxicity (c) | III | 0.6504 | 65.04% |
| Estrogen receptor binding | + | 0.7809 | 78.09% |
| Androgen receptor binding | + | 0.6793 | 67.93% |
| Thyroid receptor binding | + | 0.5583 | 55.83% |
| Glucocorticoid receptor binding | + | 0.6527 | 65.27% |
| Aromatase binding | + | 0.7703 | 77.03% |
| PPAR gamma | + | 0.7549 | 75.49% |
| Honey bee toxicity | - | 0.9106 | 91.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.7033 | 70.33% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.97% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.80% | 89.34% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 93.54% | 94.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.04% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.62% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.24% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.22% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.30% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.06% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.50% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.76% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.16% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.87% | 97.29% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.68% | 90.24% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.30% | 94.42% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.00% | 91.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.78% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.34% | 94.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.33% | 80.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.05% | 95.50% |
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 | 23427308 |
| LOTUS | LTS0253248 |
| wikiData | Q105206785 |