5-Bromo-21-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3(8),4,6,13-tetraene-11,17-dione
| Internal ID | fd5cbb8e-b862-43fc-ac16-bfc7bb88ff1d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 5-bromo-21-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3(8),4,6,13-tetraene-11,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20BrClN4O2/c1-18(2)14(22)9-19-12-8-16(27)25(19)6-5-15-20(18,24-17(28)23-15)26(19)13-7-10(21)3-4-11(12)13/h3-7,12,14-15H,8-9H2,1-2H3,(H2,23,24,28) |
| InChI Key | URAZCNITQUNTDJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20BrClN4O2 |
| Molecular Weight | 463.80 g/mol |
| Exact Mass | 462.04582 g/mol |
| Topological Polar Surface Area (TPSA) | 64.70 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5-Bromo-21-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3(8),4,6,13-tetraene-11,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c617aea0-860b-11ee-a008-1d5a0683f0ac.jpg "2D Structure of 5-Bromo-21-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3(8),4,6,13-tetraene-11,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.5465 | 54.65% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5550 | 55.50% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6549 | 65.49% |
| P-glycoprotein inhibitior | - | 0.6961 | 69.61% |
| P-glycoprotein substrate | + | 0.5105 | 51.05% |
| CYP3A4 substrate | + | 0.6702 | 67.02% |
| CYP2C9 substrate | - | 0.5984 | 59.84% |
| CYP2D6 substrate | - | 0.8326 | 83.26% |
| CYP3A4 inhibition | + | 0.5323 | 53.23% |
| CYP2C9 inhibition | - | 0.5681 | 56.81% |
| CYP2C19 inhibition | + | 0.5053 | 50.53% |
| CYP2D6 inhibition | - | 0.8378 | 83.78% |
| CYP1A2 inhibition | - | 0.6905 | 69.05% |
| CYP2C8 inhibition | + | 0.4453 | 44.53% |
| CYP inhibitory promiscuity | + | 0.5230 | 52.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5558 | 55.58% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9909 | 99.09% |
| Skin irritation | - | 0.7760 | 77.60% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5053 | 50.53% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8362 | 83.62% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5516 | 55.16% |
| Acute Oral Toxicity (c) | III | 0.5651 | 56.51% |
| Estrogen receptor binding | + | 0.6839 | 68.39% |
| Androgen receptor binding | + | 0.7055 | 70.55% |
| Thyroid receptor binding | + | 0.5559 | 55.59% |
| Glucocorticoid receptor binding | + | 0.7734 | 77.34% |
| Aromatase binding | + | 0.6204 | 62.04% |
| PPAR gamma | + | 0.7915 | 79.15% |
| Honey bee toxicity | - | 0.6939 | 69.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.45% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.47% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.31% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.11% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.49% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.63% | 91.11% |
| CHEMBL238 | Q01959 | Dopamine transporter | 90.08% | 95.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.37% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.53% | 93.03% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.15% | 95.69% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.32% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.31% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.76% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.76% | 85.11% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.19% | 85.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.76% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.34% | 85.30% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.21% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163106206 |
| LOTUS | LTS0254431 |
| wikiData | Q105277606 |