2,3-dichloro-7-(5,6-dichloro-2,3-dihydro-1H-pyrrolizin-3-yl)-6,8-dihydroxypyrrolo[1,2-b]isoindol-5-one
| Internal ID | 6b8428d8-1ccb-4974-a859-fbcc077dca72 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 2,3-dichloro-7-(5,6-dichloro-2,3-dihydro-1H-pyrrolizin-3-yl)-6,8-dihydroxypyrrolo[1,2-b]isoindol-5-one |
| SMILES (Canonical) | C1CC2=CC(=C(N2C1C3=C(C=C4C5=CC(=C(N5C(=O)C4=C3O)Cl)Cl)O)Cl)Cl |
| SMILES (Isomeric) | C1CC2=CC(=C(N2C1C3=C(C=C4C5=CC(=C(N5C(=O)C4=C3O)Cl)Cl)O)Cl)Cl |
| InChI | InChI=1S/C18H10Cl4N2O3/c19-8-3-6-1-2-10(23(6)16(8)21)14-12(25)4-7-11-5-9(20)17(22)24(11)18(27)13(7)15(14)26/h3-5,10,25-26H,1-2H2 |
| InChI Key | PNWJMZXCEYWQFJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H10Cl4N2O3 |
| Molecular Weight | 444.10 g/mol |
| Exact Mass | 443.941603 g/mol |
| Topological Polar Surface Area (TPSA) | 67.40 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,3-dichloro-7-(5,6-dichloro-2,3-dihydro-1H-pyrrolizin-3-yl)-6,8-dihydroxypyrrolo[1,2-b]isoindol-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/0aa852b0-85e6-11ee-90b0-ef906ebc5891.jpg "2D Structure of 2,3-dichloro-7-(5,6-dichloro-2,3-dihydro-1H-pyrrolizin-3-yl)-6,8-dihydroxypyrrolo[1,2-b]isoindol-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.7552 | 75.52% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8507 | 85.07% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8067 | 80.67% |
| BSEP inhibitior | + | 0.6902 | 69.02% |
| P-glycoprotein inhibitior | - | 0.7692 | 76.92% |
| P-glycoprotein substrate | - | 0.8113 | 81.13% |
| CYP3A4 substrate | + | 0.6235 | 62.35% |
| CYP2C9 substrate | - | 0.7790 | 77.90% |
| CYP2D6 substrate | - | 0.8578 | 85.78% |
| CYP3A4 inhibition | - | 0.6832 | 68.32% |
| CYP2C9 inhibition | - | 0.7626 | 76.26% |
| CYP2C19 inhibition | - | 0.7487 | 74.87% |
| CYP2D6 inhibition | - | 0.7877 | 78.77% |
| CYP1A2 inhibition | + | 0.6455 | 64.55% |
| CYP2C8 inhibition | + | 0.4895 | 48.95% |
| CYP inhibitory promiscuity | + | 0.6820 | 68.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7119 | 71.19% |
| Carcinogenicity (trinary) | Non-required | 0.5726 | 57.26% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8766 | 87.66% |
| Skin irritation | - | 0.8057 | 80.57% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6490 | 64.90% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5927 | 59.27% |
| Acute Oral Toxicity (c) | III | 0.4659 | 46.59% |
| Estrogen receptor binding | + | 0.8903 | 89.03% |
| Androgen receptor binding | + | 0.6382 | 63.82% |
| Thyroid receptor binding | + | 0.6654 | 66.54% |
| Glucocorticoid receptor binding | + | 0.9050 | 90.50% |
| Aromatase binding | + | 0.5689 | 56.89% |
| PPAR gamma | + | 0.9507 | 95.07% |
| Honey bee toxicity | - | 0.8509 | 85.09% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6615 | 66.15% |
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 | 96.97% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 96.13% | 95.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.01% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.07% | 98.95% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 91.02% | 95.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.78% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.35% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.10% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.19% | 95.89% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 85.21% | 91.79% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.21% | 91.76% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.14% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.98% | 99.15% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.82% | 91.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.30% | 90.71% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.22% | 95.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.23% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.85% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.58% | 90.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.40% | 96.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.28% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78121246 |
| LOTUS | LTS0163073 |
| wikiData | Q104195116 |