(1R,9R,13Z,21S)-17-bromo-21-chloro-20,20-dimethyl-2,12,16,18-tetrazapentacyclo[10.10.0.01,9.03,8.015,19]docosa-3,5,7,13,15(19),16-hexaen-11-one
| Internal ID | 3c43d0d2-8387-4441-b3e3-1c0c01c89e21 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1R,9R,13Z,21S)-17-bromo-21-chloro-20,20-dimethyl-2,12,16,18-tetrazapentacyclo[10.10.0.01,9.03,8.015,19]docosa-3,5,7,13,15(19),16-hexaen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20BrClN4O/c1-19(2)15(22)10-20-12(11-5-3-4-6-13(11)25-20)9-16(27)26(20)8-7-14-17(19)24-18(21)23-14/h3-8,12,15,25H,9-10H2,1-2H3,(H,23,24)/b8-7-/t12-,15+,20-/m1/s1 |
| InChI Key | RIOWJYUGPBYKPY-IKGKZHEQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20BrClN4O |
| Molecular Weight | 447.80 g/mol |
| Exact Mass | 446.05090 g/mol |
| Topological Polar Surface Area (TPSA) | 61.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,9R,13Z,21S)-17-bromo-21-chloro-20,20-dimethyl-2,12,16,18-tetrazapentacyclo[10.10.0.01,9.03,8.015,19]docosa-3,5,7,13,15(19),16-hexaen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/16a323f0-8080-11ee-b39c-4b07ff8e0887.jpg "2D Structure of (1R,9R,13Z,21S)-17-bromo-21-chloro-20,20-dimethyl-2,12,16,18-tetrazapentacyclo[10.10.0.01,9.03,8.015,19]docosa-3,5,7,13,15(19),16-hexaen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6162 | 61.62% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4842 | 48.42% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8919 | 89.19% |
| P-glycoprotein inhibitior | - | 0.6482 | 64.82% |
| P-glycoprotein substrate | - | 0.6203 | 62.03% |
| CYP3A4 substrate | + | 0.6935 | 69.35% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | + | 0.7623 | 76.23% |
| CYP2C9 inhibition | - | 0.5281 | 52.81% |
| CYP2C19 inhibition | + | 0.5184 | 51.84% |
| CYP2D6 inhibition | - | 0.8371 | 83.71% |
| CYP1A2 inhibition | - | 0.5469 | 54.69% |
| CYP2C8 inhibition | + | 0.4522 | 45.22% |
| CYP inhibitory promiscuity | + | 0.7813 | 78.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7622 | 76.22% |
| Carcinogenicity (trinary) | Non-required | 0.5462 | 54.62% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9875 | 98.75% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9188 | 91.88% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7920 | 79.20% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8408 | 84.08% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5517 | 55.17% |
| Acute Oral Toxicity (c) | III | 0.5116 | 51.16% |
| Estrogen receptor binding | + | 0.6600 | 66.00% |
| Androgen receptor binding | + | 0.6066 | 60.66% |
| Thyroid receptor binding | + | 0.6490 | 64.90% |
| Glucocorticoid receptor binding | + | 0.6666 | 66.66% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6603 | 66.03% |
| Honey bee toxicity | - | 0.7915 | 79.15% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.39% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.79% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.21% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.79% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.83% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.82% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.33% | 85.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.90% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.10% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.94% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.73% | 94.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.33% | 92.97% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.36% | 96.67% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.16% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.09% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.33% | 88.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.43% | 89.44% |
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 | 162925434 |
| LOTUS | LTS0247456 |
| wikiData | Q105237023 |