5-Amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione
| Internal ID | 55172b2e-678c-4534-a2d8-d0a68e050fd3 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H17N7O4/c1-23-14(12(18)15(25)24(2)17(23)26)21-13-9(20-16(19)22-13)5-8-3-4-10-11(6-8)28-7-27-10/h3-4,6H,5,7,18H2,1-2H3,(H2,19,21,22) |
| InChI Key | BPZXNQQIFZPXQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H17N7O4 |
| Molecular Weight | 383.40 g/mol |
| Exact Mass | 383.13420205 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.56 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-Amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9a778780-86cd-11ee-9c8f-751a14aa868e.jpg "2D Structure of 5-Amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8639 | 86.39% |
| Caco-2 | - | 0.5951 | 59.51% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4342 | 43.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9317 | 93.17% |
| BSEP inhibitior | - | 0.6631 | 66.31% |
| P-glycoprotein inhibitior | - | 0.4923 | 49.23% |
| P-glycoprotein substrate | - | 0.6895 | 68.95% |
| CYP3A4 substrate | + | 0.5604 | 56.04% |
| CYP2C9 substrate | - | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.8456 | 84.56% |
| CYP3A4 inhibition | + | 0.5430 | 54.30% |
| CYP2C9 inhibition | - | 0.8391 | 83.91% |
| CYP2C19 inhibition | - | 0.7501 | 75.01% |
| CYP2D6 inhibition | - | 0.8226 | 82.26% |
| CYP1A2 inhibition | - | 0.7992 | 79.92% |
| CYP2C8 inhibition | - | 0.8653 | 86.53% |
| CYP inhibitory promiscuity | - | 0.8824 | 88.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5698 | 56.98% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9856 | 98.56% |
| Skin irritation | - | 0.7857 | 78.57% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7950 | 79.50% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4769 | 47.69% |
| Acute Oral Toxicity (c) | III | 0.6352 | 63.52% |
| Estrogen receptor binding | + | 0.7099 | 70.99% |
| Androgen receptor binding | + | 0.6224 | 62.24% |
| Thyroid receptor binding | + | 0.7443 | 74.43% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | + | 0.6619 | 66.19% |
| PPAR gamma | + | 0.7320 | 73.20% |
| Honey bee toxicity | - | 0.8305 | 83.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6573 | 65.73% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 99.10% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.93% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.29% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.15% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.92% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.19% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.09% | 95.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.86% | 92.51% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.05% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 86.54% | 80.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.51% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.66% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.56% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.42% | 96.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.22% | 80.96% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.80% | 91.49% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.29% | 96.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.21% | 98.59% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.17% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102471029 |
| LOTUS | LTS0246599 |
| wikiData | Q104944234 |