3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]pyrrolo[1,2-a]pyrazine-1,4-dione
| Internal ID | 911a81a0-8baa-4c7d-a3bd-1007f37871b5 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyrazines |
| IUPAC Name | 3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]pyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C=C3C(=O)N4C=CC=C4C(=O)N3 |
| SMILES (Isomeric) | CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C=C3C(=O)N4C=CC=C4C(=O)N3 |
| InChI | InChI=1S/C21H19N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-12,22H,1H2,2-3H3,(H,23,25) |
| InChI Key | WXBLMCVYDMVHHI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H19N3O2 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.147726857 g/mol |
| Topological Polar Surface Area (TPSA) | 66.90 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]pyrrolo[1,2-a]pyrazine-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-2-methylbut-3-en-2-yl-1h-indol-3-ylmethylidenepyrrolo12-apyrazine-14-dione.jpg "2D Structure of 3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]pyrrolo[1,2-a]pyrazine-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.5874 | 58.74% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8109 | 81.09% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8627 | 86.27% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8133 | 81.33% |
| BSEP inhibitior | + | 0.8137 | 81.37% |
| P-glycoprotein inhibitior | + | 0.6050 | 60.50% |
| P-glycoprotein substrate | - | 0.7492 | 74.92% |
| CYP3A4 substrate | + | 0.6259 | 62.59% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | + | 0.6592 | 65.92% |
| CYP2C9 inhibition | + | 0.5719 | 57.19% |
| CYP2C19 inhibition | - | 0.5588 | 55.88% |
| CYP2D6 inhibition | - | 0.8643 | 86.43% |
| CYP1A2 inhibition | + | 0.7241 | 72.41% |
| CYP2C8 inhibition | - | 0.5923 | 59.23% |
| CYP inhibitory promiscuity | + | 0.8495 | 84.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5843 | 58.43% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.8118 | 81.18% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4521 | 45.21% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8412 | 84.12% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6915 | 69.15% |
| Acute Oral Toxicity (c) | III | 0.4671 | 46.71% |
| Estrogen receptor binding | + | 0.8856 | 88.56% |
| Androgen receptor binding | + | 0.6449 | 64.49% |
| Thyroid receptor binding | + | 0.8520 | 85.20% |
| Glucocorticoid receptor binding | + | 0.7413 | 74.13% |
| Aromatase binding | + | 0.7587 | 75.87% |
| PPAR gamma | + | 0.7225 | 72.25% |
| Honey bee toxicity | - | 0.7989 | 79.89% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9595 | 95.95% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.89% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.18% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.06% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.77% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.74% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.37% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.25% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.16% | 94.73% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 84.88% | 81.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.54% | 90.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.29% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.85% | 91.11% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 80.83% | 84.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.76% | 80.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.45% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.15% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.01% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 77986768 |
| LOTUS | LTS0058159 |
| wikiData | Q104200710 |