1-Methyl-3-(1-(5-methylthiomethyl-6-oxo-3-(2-oxo-3-cyclopenten-1-ylidene)-2-piperazinyl)ethyl)-2-indolinone
| Internal ID | a5ac7ea3-49d4-44e4-98c3-37489a957329 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | 1-methyl-3-[1-[5-(methylsulfanylmethyl)-6-oxo-3-(2-oxocyclopent-3-en-1-ylidene)piperazin-2-yl]ethyl]-3H-indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H25N3O3S/c1-12(18-13-7-4-5-9-16(13)25(2)22(18)28)19-20(14-8-6-10-17(14)26)23-15(11-29-3)21(27)24-19/h4-7,9-10,12,15,18-19,23H,8,11H2,1-3H3,(H,24,27) |
| InChI Key | UAPDNDKYPBHNQT-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C22H25N3O3S |
| Molecular Weight | 411.50 g/mol |
| Exact Mass | 411.16166284 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9737 | 97.37% |
| Caco-2 | + | 0.5713 | 57.13% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7946 | 79.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8694 | 86.94% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8509 | 85.09% |
| BSEP inhibitior | + | 0.9267 | 92.67% |
| P-glycoprotein inhibitior | + | 0.6520 | 65.20% |
| P-glycoprotein substrate | + | 0.7033 | 70.33% |
| CYP3A4 substrate | + | 0.6441 | 64.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8606 | 86.06% |
| CYP3A4 inhibition | + | 0.6687 | 66.87% |
| CYP2C9 inhibition | - | 0.6404 | 64.04% |
| CYP2C19 inhibition | - | 0.6074 | 60.74% |
| CYP2D6 inhibition | - | 0.8241 | 82.41% |
| CYP1A2 inhibition | - | 0.6715 | 67.15% |
| CYP2C8 inhibition | - | 0.7342 | 73.42% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5824 | 58.24% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9873 | 98.73% |
| Skin irritation | - | 0.7796 | 77.96% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9354 | 93.54% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.8620 | 86.20% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.7001 | 70.01% |
| Acute Oral Toxicity (c) | III | 0.6055 | 60.55% |
| Estrogen receptor binding | + | 0.6305 | 63.05% |
| Androgen receptor binding | + | 0.6495 | 64.95% |
| Thyroid receptor binding | - | 0.5185 | 51.85% |
| Glucocorticoid receptor binding | + | 0.6470 | 64.70% |
| Aromatase binding | + | 0.5681 | 56.81% |
| PPAR gamma | + | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.8098 | 80.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8881 | 88.81% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.09% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.49% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.04% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.35% | 82.69% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.91% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.65% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.34% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.22% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.92% | 94.45% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.76% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 80.37% | 89.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57346175 |
| LOTUS | LTS0183872 |
| wikiData | Q104198010 |