(3S,6Z)-3-methoxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
| Internal ID | 2f56319d-984a-4d3d-9d27-8debf0f78484 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (3S,6Z)-3-methoxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione |
| SMILES (Canonical) | CC1(C(=O)NC(=CC2=C(NC3=CC=CC=C32)C(C)(C)C=C)C(=O)N1)OC |
| SMILES (Isomeric) | C[C@@]1(C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1)OC |
| InChI | InChI=1S/C20H23N3O3/c1-6-19(2,3)16-13(12-9-7-8-10-14(12)21-16)11-15-17(24)23-20(4,26-5)18(25)22-15/h6-11,21H,1H2,2-5H3,(H,22,25)(H,23,24)/b15-11-/t20-/m0/s1 |
| InChI Key | AULFXBHXEZPTRY-HFZJLKNISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H23N3O3 |
| Molecular Weight | 353.40 g/mol |
| Exact Mass | 353.17394160 g/mol |
| Topological Polar Surface Area (TPSA) | 83.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (6Z)-3-methoxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione |
![2D Structure of (3S,6Z)-3-methoxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1a8a7680-84d8-11ee-9c56-c5a255e37b81.jpg "2D Structure of (3S,6Z)-3-methoxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.5300 | 53.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6620 | 66.20% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6938 | 69.38% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7629 | 76.29% |
| CYP3A4 substrate | + | 0.6318 | 63.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | + | 0.6013 | 60.13% |
| CYP2C9 inhibition | - | 0.5211 | 52.11% |
| CYP2C19 inhibition | - | 0.6447 | 64.47% |
| CYP2D6 inhibition | - | 0.8779 | 87.79% |
| CYP1A2 inhibition | + | 0.5933 | 59.33% |
| CYP2C8 inhibition | + | 0.5387 | 53.87% |
| CYP inhibitory promiscuity | + | 0.8254 | 82.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5300 | 53.00% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9629 | 96.29% |
| Skin irritation | - | 0.8164 | 81.64% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5476 | 54.76% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8705 | 87.05% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5202 | 52.02% |
| Acute Oral Toxicity (c) | III | 0.5311 | 53.11% |
| Estrogen receptor binding | + | 0.8988 | 89.88% |
| Androgen receptor binding | + | 0.7792 | 77.92% |
| Thyroid receptor binding | + | 0.8209 | 82.09% |
| Glucocorticoid receptor binding | + | 0.6220 | 62.20% |
| Aromatase binding | + | 0.6889 | 68.89% |
| PPAR gamma | + | 0.8628 | 86.28% |
| Honey bee toxicity | - | 0.6093 | 60.93% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8870 | 88.70% |
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 | 98.44% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.54% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.27% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.45% | 94.45% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 90.91% | 81.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.78% | 92.97% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.13% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.11% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.33% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.56% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.67% | 98.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.48% | 94.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.56% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.43% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.34% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.21% | 94.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.07% | 94.97% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.77% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.07% | 92.88% |
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compound!
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| PubChem | 162915028 |
| LOTUS | LTS0108610 |
| wikiData | Q104918994 |