[10-[(2,6-dioxo-5H-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-6-yl] hydrogen sulfate
| Internal ID | ff08e44e-ffc3-41e6-b2d3-705ee81fe98e |
| Taxonomy | Organoheterocyclic compounds > Pyridopyrimidines |
| IUPAC Name | [10-[(2,6-dioxo-5H-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-6-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h7-8,10-12H,2-6H2,1H3,(H,16,17)(H,19,21,22)(H,23,24,25) |
| InChI Key | WMFMYMFKTSBHJI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21N5O6S |
| Molecular Weight | 399.40 g/mol |
| Exact Mass | 399.12125458 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [10-[(2,6-dioxo-5H-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/36ae3f40-845d-11ee-8b86-6bc3da546d1d.jpg "2D Structure of [10-[(2,6-dioxo-5H-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-6-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7807 | 78.07% |
| Caco-2 | - | 0.8250 | 82.50% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4517 | 45.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5873 | 58.73% |
| P-glycoprotein inhibitior | - | 0.6411 | 64.11% |
| P-glycoprotein substrate | + | 0.6877 | 68.77% |
| CYP3A4 substrate | + | 0.6711 | 67.11% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8486 | 84.86% |
| CYP3A4 inhibition | - | 0.9161 | 91.61% |
| CYP2C9 inhibition | - | 0.7834 | 78.34% |
| CYP2C19 inhibition | - | 0.7784 | 77.84% |
| CYP2D6 inhibition | - | 0.8703 | 87.03% |
| CYP1A2 inhibition | - | 0.7843 | 78.43% |
| CYP2C8 inhibition | - | 0.7333 | 73.33% |
| CYP inhibitory promiscuity | - | 0.9519 | 95.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5008 | 50.08% |
| Carcinogenicity (trinary) | Non-required | 0.5784 | 57.84% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7625 | 76.25% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | + | 0.5472 | 54.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7655 | 76.55% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8339 | 83.39% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7606 | 76.06% |
| Acute Oral Toxicity (c) | III | 0.5680 | 56.80% |
| Estrogen receptor binding | + | 0.5293 | 52.93% |
| Androgen receptor binding | + | 0.5364 | 53.64% |
| Thyroid receptor binding | + | 0.5363 | 53.63% |
| Glucocorticoid receptor binding | - | 0.5346 | 53.46% |
| Aromatase binding | + | 0.6253 | 62.53% |
| PPAR gamma | + | 0.5329 | 53.29% |
| Honey bee toxicity | - | 0.8298 | 82.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7151 | 71.51% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.53% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.55% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.94% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.19% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.59% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.22% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.34% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.89% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.53% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.39% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.77% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.53% | 91.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.27% | 96.90% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.44% | 95.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.22% | 83.82% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.64% | 95.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.30% | 95.89% |
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 | 146683757 |
| LOTUS | LTS0258272 |
| wikiData | Q104667194 |