N-[2-[3,5-dibromo-4-[3-[(3-methylpurin-6-yl)amino]propoxy]phenyl]ethyl]-N-methylacetamide
| Internal ID | d782068c-1175-49ae-bc2f-683a61c027ee |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines > 6-alkylaminopurines |
| IUPAC Name | N-[2-[3,5-dibromo-4-[3-[(3-methylpurin-6-yl)amino]propoxy]phenyl]ethyl]-N-methylacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24Br2N6O2/c1-13(29)27(2)7-5-14-9-15(21)18(16(22)10-14)30-8-4-6-23-19-17-20(25-11-24-17)28(3)12-26-19/h9-12,23H,4-8H2,1-3H3 |
| InChI Key | ONIZXWNHLRRDOK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24Br2N6O2 |
| Molecular Weight | 540.30 g/mol |
| Exact Mass | 540.03070 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of N-[2-[3,5-dibromo-4-[3-[(3-methylpurin-6-yl)amino]propoxy]phenyl]ethyl]-N-methylacetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-35-dibromo-4-3-3-methylpurin-6-ylaminopropoxyphenylethyl-n-methylacetamide.jpg "2D Structure of N-[2-[3,5-dibromo-4-[3-[(3-methylpurin-6-yl)amino]propoxy]phenyl]ethyl]-N-methylacetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6883 | 68.83% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6778 | 67.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8972 | 89.72% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5109 | 51.09% |
| BSEP inhibitior | + | 0.7295 | 72.95% |
| P-glycoprotein inhibitior | + | 0.5838 | 58.38% |
| P-glycoprotein substrate | + | 0.6212 | 62.12% |
| CYP3A4 substrate | + | 0.6907 | 69.07% |
| CYP2C9 substrate | - | 0.5743 | 57.43% |
| CYP2D6 substrate | - | 0.8512 | 85.12% |
| CYP3A4 inhibition | - | 0.6409 | 64.09% |
| CYP2C9 inhibition | - | 0.7359 | 73.59% |
| CYP2C19 inhibition | - | 0.6705 | 67.05% |
| CYP2D6 inhibition | - | 0.6647 | 66.47% |
| CYP1A2 inhibition | + | 0.8127 | 81.27% |
| CYP2C8 inhibition | - | 0.6082 | 60.82% |
| CYP inhibitory promiscuity | + | 0.6111 | 61.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8110 | 81.10% |
| Carcinogenicity (trinary) | Non-required | 0.6142 | 61.42% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9607 | 96.07% |
| Skin irritation | - | 0.7616 | 76.16% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6457 | 64.57% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9464 | 94.64% |
| Acute Oral Toxicity (c) | III | 0.6171 | 61.71% |
| Estrogen receptor binding | + | 0.7596 | 75.96% |
| Androgen receptor binding | + | 0.7951 | 79.51% |
| Thyroid receptor binding | + | 0.7431 | 74.31% |
| Glucocorticoid receptor binding | - | 0.4895 | 48.95% |
| Aromatase binding | + | 0.7496 | 74.96% |
| PPAR gamma | + | 0.7036 | 70.36% |
| Honey bee toxicity | - | 0.8087 | 80.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | - | 0.5589 | 55.89% |
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 | 98.81% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.35% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.35% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.14% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.64% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.36% | 96.90% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.51% | 92.98% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.28% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.66% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.39% | 95.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.94% | 93.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.29% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.67% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.24% | 97.21% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.63% | 96.37% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.38% | 96.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.64% | 85.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.40% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25168594 |
| LOTUS | LTS0020213 |
| wikiData | Q105194715 |