methyl 3-[1,1-dimethyl-5-(methylamino)-3,4-dioxo-9,9a-dihydro-3aH-benzo[f]isoindol-2-yl]-3-oxopropanoate
| Internal ID | 29463504-522d-4462-a2a1-5f7afc00a697 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | methyl 3-[1,1-dimethyl-5-(methylamino)-3,4-dioxo-9,9a-dihydro-3aH-benzo[f]isoindol-2-yl]-3-oxopropanoate |
| SMILES (Canonical) | CC1(C2CC3=C(C(=CC=C3)NC)C(=O)C2C(=O)N1C(=O)CC(=O)OC)C |
| SMILES (Isomeric) | CC1(C2CC3=C(C(=CC=C3)NC)C(=O)C2C(=O)N1C(=O)CC(=O)OC)C |
| InChI | InChI=1S/C19H22N2O5/c1-19(2)11-8-10-6-5-7-12(20-3)15(10)17(24)16(11)18(25)21(19)13(22)9-14(23)26-4/h5-7,11,16,20H,8-9H2,1-4H3 |
| InChI Key | PISDGLMTVUSQRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22N2O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.15287181 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl 3-[1,1-dimethyl-5-(methylamino)-3,4-dioxo-9,9a-dihydro-3aH-benzo[f]isoindol-2-yl]-3-oxopropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/96012330-8721-11ee-bfa9-d3e6f0ac8b12.jpg "2D Structure of methyl 3-[1,1-dimethyl-5-(methylamino)-3,4-dioxo-9,9a-dihydro-3aH-benzo[f]isoindol-2-yl]-3-oxopropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8818 | 88.18% |
| Caco-2 | + | 0.6802 | 68.02% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4480 | 44.80% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8609 | 86.09% |
| BSEP inhibitior | + | 0.7158 | 71.58% |
| P-glycoprotein inhibitior | - | 0.4501 | 45.01% |
| P-glycoprotein substrate | - | 0.6262 | 62.62% |
| CYP3A4 substrate | + | 0.6473 | 64.73% |
| CYP2C9 substrate | + | 0.8069 | 80.69% |
| CYP2D6 substrate | - | 0.8242 | 82.42% |
| CYP3A4 inhibition | - | 0.5252 | 52.52% |
| CYP2C9 inhibition | - | 0.5548 | 55.48% |
| CYP2C19 inhibition | + | 0.5257 | 52.57% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | - | 0.7096 | 70.96% |
| CYP2C8 inhibition | - | 0.6084 | 60.84% |
| CYP inhibitory promiscuity | + | 0.7163 | 71.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5232 | 52.32% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9764 | 97.64% |
| Skin irritation | - | 0.8275 | 82.75% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8888 | 88.88% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5752 | 57.52% |
| skin sensitisation | - | 0.9040 | 90.40% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8572 | 85.72% |
| Acute Oral Toxicity (c) | III | 0.5714 | 57.14% |
| Estrogen receptor binding | + | 0.7085 | 70.85% |
| Androgen receptor binding | + | 0.7134 | 71.34% |
| Thyroid receptor binding | - | 0.5797 | 57.97% |
| Glucocorticoid receptor binding | + | 0.6369 | 63.69% |
| Aromatase binding | - | 0.4875 | 48.75% |
| PPAR gamma | + | 0.7556 | 75.56% |
| Honey bee toxicity | - | 0.8460 | 84.60% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9508 | 95.08% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.22% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.26% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.86% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.61% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.55% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.46% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.69% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.55% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.31% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.75% | 90.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.09% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.47% | 94.00% |
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 | 163056923 |
| LOTUS | LTS0149255 |
| wikiData | Q104194883 |