3-hydroxy-6-(1H-indol-3-ylmethyl)-6-methylsulfanyl-3-propan-2-ylpiperazine-2,5-dione
| Internal ID | 8aa56d90-62a0-4eaf-840d-97113d5f51ca |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-hydroxy-6-(1H-indol-3-ylmethyl)-6-methylsulfanyl-3-propan-2-ylpiperazine-2,5-dione |
| SMILES (Canonical) | CC(C)C1(C(=O)NC(C(=O)N1)(CC2=CNC3=CC=CC=C32)SC)O |
| SMILES (Isomeric) | CC(C)C1(C(=O)NC(C(=O)N1)(CC2=CNC3=CC=CC=C32)SC)O |
| InChI | InChI=1S/C17H21N3O3S/c1-10(2)17(23)15(22)19-16(24-3,14(21)20-17)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,18,23H,8H2,1-3H3,(H,19,22)(H,20,21) |
| InChI Key | ZCJLVGWEEYCDIM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21N3O3S |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.13036271 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.97% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.83% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.82% | 94.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.50% | 83.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.85% | 88.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.59% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.03% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.23% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.31% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.92% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.41% | 90.08% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.12% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.89% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.80% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.75% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.31% | 85.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.13% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.24% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73075517 |
| LOTUS | LTS0232313 |
| wikiData | Q104202287 |