N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]propanamide
| Internal ID | 1cbe11f8-cdd8-4a8c-91e9-0f97df1766f9 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24Br2N2O3/c1-4-15(22)19-10-14(21)11-8-12(17)16(13(18)9-11)23-7-5-6-20(2)3/h8-9,14,21H,4-7,10H2,1-3H3,(H,19,22)/t14-/m0/s1 |
| InChI Key | GKDADAZSDAVNDP-AWEZNQCLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24Br2N2O3 |
| Molecular Weight | 452.20 g/mol |
| Exact Mass | 452.01332 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2r-2-35-dibromo-4-3-dimethylaminopropoxyphenyl-2-hydroxyethylpropanamide.jpg "2D Structure of N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | - | 0.5555 | 55.55% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8868 | 88.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7811 | 78.11% |
| P-glycoprotein inhibitior | - | 0.8206 | 82.06% |
| P-glycoprotein substrate | - | 0.6633 | 66.33% |
| CYP3A4 substrate | + | 0.6448 | 64.48% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | + | 0.4592 | 45.92% |
| CYP3A4 inhibition | - | 0.8213 | 82.13% |
| CYP2C9 inhibition | - | 0.8880 | 88.80% |
| CYP2C19 inhibition | - | 0.7714 | 77.14% |
| CYP2D6 inhibition | + | 0.6579 | 65.79% |
| CYP1A2 inhibition | + | 0.6604 | 66.04% |
| CYP2C8 inhibition | - | 0.8152 | 81.52% |
| CYP inhibitory promiscuity | - | 0.8758 | 87.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7482 | 74.82% |
| Carcinogenicity (trinary) | Non-required | 0.6481 | 64.81% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9897 | 98.97% |
| Skin irritation | - | 0.7703 | 77.03% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6660 | 66.60% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5160 | 51.60% |
| skin sensitisation | - | 0.7942 | 79.42% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9427 | 94.27% |
| Acute Oral Toxicity (c) | III | 0.6930 | 69.30% |
| Estrogen receptor binding | - | 0.5602 | 56.02% |
| Androgen receptor binding | - | 0.7133 | 71.33% |
| Thyroid receptor binding | + | 0.7833 | 78.33% |
| Glucocorticoid receptor binding | - | 0.5828 | 58.28% |
| Aromatase binding | - | 0.4910 | 49.10% |
| PPAR gamma | + | 0.5544 | 55.44% |
| Honey bee toxicity | - | 0.9253 | 92.53% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7102 | 71.02% |
| Fish aquatic toxicity | + | 0.8097 | 80.97% |
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 | 97.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.66% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.28% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.97% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.48% | 87.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.05% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.69% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.09% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.68% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.00% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.75% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.52% | 96.90% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.71% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.29% | 89.34% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.24% | 89.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.14% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.28% | 85.31% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.27% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162920252 |
| LOTUS | LTS0163872 |
| wikiData | Q105009797 |