FR900452 B
| Internal ID | a60b7200-dad9-4252-b47b-1224c57900da |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | 1-methyl-3-[(1S)-1-[5-(methylsulfanylmethyl)-6-oxo-3-(2-oxocyclopentylidene)piperazin-2-yl]ethyl]-3H-indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H27N3O3S/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/h4-5,7,9,12,15,18-19,23H,6,8,10-11H2,1-3H3,(H,24,27)/t12-,15?,18?,19?/m0/s1 |
| InChI Key | UJORPALMYURJRQ-SJDIFYRVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H27N3O3S |
| Molecular Weight | 413.50 g/mol |
| Exact Mass | 413.17731291 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.5202 | 52.02% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8577 | 85.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7361 | 73.61% |
| BSEP inhibitior | + | 0.9222 | 92.22% |
| P-glycoprotein inhibitior | + | 0.6453 | 64.53% |
| P-glycoprotein substrate | + | 0.6195 | 61.95% |
| CYP3A4 substrate | + | 0.6179 | 61.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | + | 0.7784 | 77.84% |
| CYP2C9 inhibition | - | 0.6476 | 64.76% |
| CYP2C19 inhibition | - | 0.6555 | 65.55% |
| CYP2D6 inhibition | - | 0.8597 | 85.97% |
| CYP1A2 inhibition | - | 0.6780 | 67.80% |
| CYP2C8 inhibition | - | 0.7361 | 73.61% |
| CYP inhibitory promiscuity | - | 0.6660 | 66.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9894 | 98.94% |
| Skin irritation | - | 0.7741 | 77.41% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9012 | 90.12% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8636 | 86.36% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5339 | 53.39% |
| Acute Oral Toxicity (c) | III | 0.6402 | 64.02% |
| Estrogen receptor binding | + | 0.5575 | 55.75% |
| Androgen receptor binding | + | 0.6288 | 62.88% |
| Thyroid receptor binding | - | 0.5554 | 55.54% |
| Glucocorticoid receptor binding | + | 0.6239 | 62.39% |
| Aromatase binding | + | 0.5277 | 52.77% |
| PPAR gamma | + | 0.7032 | 70.32% |
| Honey bee toxicity | - | 0.8114 | 81.14% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8716 | 87.16% |
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 | 99.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.85% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.85% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.80% | 90.08% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.28% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.02% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.45% | 93.40% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.14% | 82.69% |
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 | 146684034 |
| LOTUS | LTS0116686 |
| wikiData | Q105274072 |