(1R,9R,19S,21S)-21-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 | 88b5e301-b03c-49f8-88db-9e0d3ae49841 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1R,9R,19S,21S)-21-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)14(21)10-19-12-9-16(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 | LZMXJWKYISEJLS-QTRFMYMGSA-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 (1R,9R,19S,21S)-21-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/cb8ebf60-83b9-11ee-bac1-7b35b15e941d.jpg "2D Structure of (1R,9R,19S,21S)-21-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 | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.5190 | 51.90% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5061 | 50.61% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5319 | 53.19% |
| BSEP inhibitior | + | 0.6762 | 67.62% |
| P-glycoprotein inhibitior | - | 0.7093 | 70.93% |
| P-glycoprotein substrate | - | 0.5774 | 57.74% |
| CYP3A4 substrate | + | 0.6887 | 68.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.5646 | 56.46% |
| CYP2C9 inhibition | - | 0.5510 | 55.10% |
| CYP2C19 inhibition | + | 0.5512 | 55.12% |
| CYP2D6 inhibition | - | 0.8383 | 83.83% |
| CYP1A2 inhibition | - | 0.6640 | 66.40% |
| CYP2C8 inhibition | - | 0.5583 | 55.83% |
| CYP inhibitory promiscuity | - | 0.5677 | 56.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9936 | 99.36% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4733 | 47.33% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5804 | 58.04% |
| skin sensitisation | - | 0.8302 | 83.02% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6579 | 65.79% |
| Acute Oral Toxicity (c) | III | 0.5504 | 55.04% |
| Estrogen receptor binding | + | 0.6761 | 67.61% |
| Androgen receptor binding | + | 0.6873 | 68.73% |
| Thyroid receptor binding | + | 0.5767 | 57.67% |
| Glucocorticoid receptor binding | + | 0.7429 | 74.29% |
| Aromatase binding | + | 0.6430 | 64.30% |
| PPAR gamma | + | 0.7784 | 77.84% |
| Honey bee toxicity | - | 0.8118 | 81.18% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.25% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 94.65% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.79% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.70% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.23% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.23% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.28% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.57% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.14% | 100.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 85.60% | 88.84% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.25% | 94.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.71% | 92.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.49% | 91.11% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.26% | 97.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.65% | 96.67% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.39% | 92.97% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.20% | 95.69% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.69% | 91.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.52% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.40% | 92.88% |
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 | 10833807 |
| LOTUS | LTS0011734 |
| wikiData | Q105160008 |