N-[(1S,2R)-1-(4-acetamidophenyl)-3-hydroxy-1-(1H-indol-3-yl)propan-2-yl]-2,2-dichloroacetamide
| Internal ID | 65d878e3-7386-4fa9-8d37-a381927e6340 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | N-[(1S,2R)-1-(4-acetamidophenyl)-3-hydroxy-1-(1H-indol-3-yl)propan-2-yl]-2,2-dichloroacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21Cl2N3O3/c1-12(28)25-14-8-6-13(7-9-14)19(18(11-27)26-21(29)20(22)23)16-10-24-17-5-3-2-4-15(16)17/h2-10,18-20,24,27H,11H2,1H3,(H,25,28)(H,26,29)/t18-,19-/m0/s1 |
| InChI Key | IEORQMXIWXLRSB-OALUTQOASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21Cl2N3O3 |
| Molecular Weight | 434.30 g/mol |
| Exact Mass | 433.0959969 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N-[(1S,2R)-1-(4-acetamidophenyl)-3-hydroxy-1-(1H-indol-3-yl)propan-2-yl]-2,2-dichloroacetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-1s2r-1-4-acetamidophenyl-3-hydroxy-1-1h-indol-3-ylpropan-2-yl-22-dichloroacetamide.jpg "2D Structure of N-[(1S,2R)-1-(4-acetamidophenyl)-3-hydroxy-1-(1H-indol-3-yl)propan-2-yl]-2,2-dichloroacetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.8449 | 84.49% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5847 | 58.47% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.7124 | 71.24% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9731 | 97.31% |
| P-glycoprotein inhibitior | - | 0.6515 | 65.15% |
| P-glycoprotein substrate | + | 0.5197 | 51.97% |
| CYP3A4 substrate | + | 0.6056 | 60.56% |
| CYP2C9 substrate | - | 0.6259 | 62.59% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | - | 0.6268 | 62.68% |
| CYP2C9 inhibition | - | 0.5869 | 58.69% |
| CYP2C19 inhibition | - | 0.6698 | 66.98% |
| CYP2D6 inhibition | - | 0.8346 | 83.46% |
| CYP1A2 inhibition | + | 0.7420 | 74.20% |
| CYP2C8 inhibition | - | 0.8215 | 82.15% |
| CYP inhibitory promiscuity | - | 0.5505 | 55.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6921 | 69.21% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9976 | 99.76% |
| Skin irritation | - | 0.8153 | 81.53% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7910 | 79.10% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5559 | 55.59% |
| skin sensitisation | - | 0.9055 | 90.55% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5993 | 59.93% |
| Acute Oral Toxicity (c) | III | 0.6268 | 62.68% |
| Estrogen receptor binding | + | 0.6059 | 60.59% |
| Androgen receptor binding | + | 0.8549 | 85.49% |
| Thyroid receptor binding | + | 0.5552 | 55.52% |
| Glucocorticoid receptor binding | + | 0.7709 | 77.09% |
| Aromatase binding | - | 0.4835 | 48.35% |
| PPAR gamma | + | 0.6548 | 65.48% |
| Honey bee toxicity | - | 0.8470 | 84.70% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7124 | 71.24% |
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 | 97.91% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.60% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.38% | 98.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.84% | 83.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.81% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.18% | 92.29% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.06% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.88% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.75% | 88.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.13% | 97.21% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.66% | 95.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.76% | 95.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.17% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 80.16% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.16% | 96.90% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.06% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.06% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162869116 |
| LOTUS | LTS0240761 |
| wikiData | Q105111901 |