methyl 1-chloro-5-oxo-7,8-dihydro-6H-imidazo[1,5-c]pyrimidine-7-carboxylate
| Internal ID | 1cef9e5b-dd86-41da-81e6-9525490ed29e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl 1-chloro-5-oxo-7,8-dihydro-6H-imidazo[1,5-c]pyrimidine-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8ClN3O3/c1-15-7(13)4-2-5-6(9)10-3-12(5)8(14)11-4/h3-4H,2H2,1H3,(H,11,14) |
| InChI Key | RMUXOUOVDLXXGM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H8ClN3O3 |
| Molecular Weight | 229.62 g/mol |
| Exact Mass | 229.0254188 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of methyl 1-chloro-5-oxo-7,8-dihydro-6H-imidazo[1,5-c]pyrimidine-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-1-chloro-5-oxo-78-dihydro-6h-imidazo15-cpyrimidine-7-carboxylate.jpg "2D Structure of methyl 1-chloro-5-oxo-7,8-dihydro-6H-imidazo[1,5-c]pyrimidine-7-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.6952 | 69.52% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.6916 | 69.16% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9549 | 95.49% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7882 | 78.82% |
| BSEP inhibitior | - | 0.9422 | 94.22% |
| P-glycoprotein inhibitior | - | 0.9829 | 98.29% |
| P-glycoprotein substrate | - | 0.7859 | 78.59% |
| CYP3A4 substrate | + | 0.5463 | 54.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.8566 | 85.66% |
| CYP2C9 inhibition | - | 0.8244 | 82.44% |
| CYP2C19 inhibition | - | 0.7871 | 78.71% |
| CYP2D6 inhibition | - | 0.9065 | 90.65% |
| CYP1A2 inhibition | + | 0.6507 | 65.07% |
| CYP2C8 inhibition | - | 0.9081 | 90.81% |
| CYP inhibitory promiscuity | - | 0.6920 | 69.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6306 | 63.06% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9540 | 95.40% |
| Skin irritation | - | 0.8253 | 82.53% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5057 | 50.57% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6083 | 60.83% |
| skin sensitisation | - | 0.8951 | 89.51% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6107 | 61.07% |
| Acute Oral Toxicity (c) | III | 0.6131 | 61.31% |
| Estrogen receptor binding | - | 0.5376 | 53.76% |
| Androgen receptor binding | - | 0.7381 | 73.81% |
| Thyroid receptor binding | - | 0.6489 | 64.89% |
| Glucocorticoid receptor binding | + | 0.5656 | 56.56% |
| Aromatase binding | + | 0.6064 | 60.64% |
| PPAR gamma | - | 0.5967 | 59.67% |
| Honey bee toxicity | - | 0.9395 | 93.95% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4518 | 45.18% |
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 | 96.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.56% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.46% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.44% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.41% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.66% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.12% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.88% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.66% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54586560 |
| LOTUS | LTS0165308 |
| wikiData | Q105241085 |