methyl 3-(4-chloro-1H-indol-3-yl)-2-[(3-methoxy-3-oxopropanoyl)amino]propanoate
| Internal ID | 0a2fd2d6-1264-4337-a7ce-305dca82739b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | methyl 3-(4-chloro-1H-indol-3-yl)-2-[(3-methoxy-3-oxopropanoyl)amino]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17ClN2O5/c1-23-14(21)7-13(20)19-12(16(22)24-2)6-9-8-18-11-5-3-4-10(17)15(9)11/h3-5,8,12,18H,6-7H2,1-2H3,(H,19,20) |
| InChI Key | XDKAOTGYQTUSNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H17ClN2O5 |
| Molecular Weight | 352.77 g/mol |
| Exact Mass | 352.0825993 g/mol |
| Topological Polar Surface Area (TPSA) | 97.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of methyl 3-(4-chloro-1H-indol-3-yl)-2-[(3-methoxy-3-oxopropanoyl)amino]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3-4-chloro-1h-indol-3-yl-2-3-methoxy-3-oxopropanoylaminopropanoate.jpg "2D Structure of methyl 3-(4-chloro-1H-indol-3-yl)-2-[(3-methoxy-3-oxopropanoyl)amino]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.6182 | 61.82% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5726 | 57.26% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9060 | 90.60% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.7009 | 70.09% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7760 | 77.60% |
| P-glycoprotein inhibitior | - | 0.7528 | 75.28% |
| P-glycoprotein substrate | - | 0.7294 | 72.94% |
| CYP3A4 substrate | + | 0.6186 | 61.86% |
| CYP2C9 substrate | - | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.7985 | 79.85% |
| CYP3A4 inhibition | - | 0.6351 | 63.51% |
| CYP2C9 inhibition | - | 0.8182 | 81.82% |
| CYP2C19 inhibition | - | 0.6922 | 69.22% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | - | 0.5493 | 54.93% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.6468 | 64.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9904 | 99.04% |
| Skin irritation | - | 0.8266 | 82.66% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3903 | 39.03% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5660 | 56.60% |
| skin sensitisation | - | 0.8925 | 89.25% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4853 | 48.53% |
| Acute Oral Toxicity (c) | III | 0.6091 | 60.91% |
| Estrogen receptor binding | + | 0.7966 | 79.66% |
| Androgen receptor binding | - | 0.5752 | 57.52% |
| Thyroid receptor binding | - | 0.6310 | 63.10% |
| Glucocorticoid receptor binding | + | 0.7852 | 78.52% |
| Aromatase binding | - | 0.7428 | 74.28% |
| PPAR gamma | + | 0.6231 | 62.31% |
| Honey bee toxicity | - | 0.9097 | 90.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6596 | 65.96% |
| Fish aquatic toxicity | + | 0.9083 | 90.83% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.29% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.41% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.83% | 98.75% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 86.10% | 95.48% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.50% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.49% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.39% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.98% | 93.03% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 83.61% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.18% | 94.00% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 83.12% | 96.06% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.01% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.00% | 95.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.89% | 82.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.46% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.88% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162984488 |
| LOTUS | LTS0043484 |
| wikiData | Q105325773 |