(1S,9R,19S,22R)-22-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3,5,7,13,15-pentaene-11,17-dione
| Internal ID | 8ab8bd1e-fe72-4424-9c8c-44d69a44d276 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,9R,19S,22R)-22-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3,5,7,13,15-pentaene-11,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19ClN4O2/c1-18(2)10-14(21)19-12-9-16(26)24(19)8-7-15-20(18,23-17(27)22-15)25(19)13-6-4-3-5-11(12)13/h3-8,12,14H,9-10H2,1-2H3,(H,23,27)/t12-,14-,19-,20-/m1/s1 |
| InChI Key | UVONJXOMGVTUQS-ANFIAMTQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H19ClN4O2 |
| Molecular Weight | 382.80 g/mol |
| Exact Mass | 382.1196536 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,9R,19S,22R)-22-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3,5,7,13,15-pentaene-11,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7cdec960-85ea-11ee-99b1-67fcdc2679c6.jpg "2D Structure of (1S,9R,19S,22R)-22-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3,5,7,13,15-pentaene-11,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.4923 | 49.23% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4939 | 49.39% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.8724 | 87.24% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6718 | 67.18% |
| BSEP inhibitior | + | 0.7722 | 77.22% |
| P-glycoprotein inhibitior | - | 0.6962 | 69.62% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6965 | 69.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.6113 | 61.13% |
| CYP2C9 inhibition | - | 0.5497 | 54.97% |
| CYP2C19 inhibition | + | 0.5750 | 57.50% |
| CYP2D6 inhibition | - | 0.8498 | 84.98% |
| CYP1A2 inhibition | - | 0.6014 | 60.14% |
| CYP2C8 inhibition | - | 0.7064 | 70.64% |
| CYP inhibitory promiscuity | - | 0.5555 | 55.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6313 | 63.13% |
| Carcinogenicity (trinary) | Non-required | 0.5966 | 59.66% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.9956 | 99.56% |
| Skin irritation | - | 0.7748 | 77.48% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3882 | 38.82% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6304 | 63.04% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7062 | 70.62% |
| Acute Oral Toxicity (c) | III | 0.5567 | 55.67% |
| Estrogen receptor binding | + | 0.7069 | 70.69% |
| Androgen receptor binding | + | 0.6989 | 69.89% |
| Thyroid receptor binding | + | 0.6627 | 66.27% |
| Glucocorticoid receptor binding | + | 0.6900 | 69.00% |
| Aromatase binding | + | 0.6786 | 67.86% |
| PPAR gamma | + | 0.8303 | 83.03% |
| Honey bee toxicity | - | 0.8087 | 80.87% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.46% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.27% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.26% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.75% | 91.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.39% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.02% | 95.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.79% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.31% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.41% | 90.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.38% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.05% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.22% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.07% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.87% | 97.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.05% | 93.65% |
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 | 162921309 |
| LOTUS | LTS0207154 |
| wikiData | Q105280017 |