Maedamine A
| Internal ID | e09308be-0a45-448a-a52a-ab6f7d4aa161 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 3-[(3-bromo-4-methoxyphenyl)methyl]-5-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrazin-2-one |
| SMILES (Canonical) | CN(C)CCCOC1=C(C=C(C=C1Br)C2=CNC(=O)C(=N2)CC3=CC(=C(C=C3)OC)Br)Br |
| SMILES (Isomeric) | CN(C)CCCOC1=C(C=C(C=C1Br)C2=CNC(=O)C(=N2)CC3=CC(=C(C=C3)OC)Br)Br |
| InChI | InChI=1S/C23H24Br3N3O3/c1-29(2)7-4-8-32-22-17(25)11-15(12-18(22)26)20-13-27-23(30)19(28-20)10-14-5-6-21(31-3)16(24)9-14/h5-6,9,11-13H,4,7-8,10H2,1-3H3,(H,27,30) |
| InChI Key | LELRYAYWJCSVAA-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H24Br3N3O3 |
| Molecular Weight | 630.20 g/mol |
| Exact Mass | 628.93473 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| Ma'edamine A |
| Ma''edamine A |
| Ma''''edamine A |
| CHEMBL2316916 |
| BDBM50509087 |
| 3-[(3-bromo-4-methoxyphenyl)methyl]-5-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrazin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | - | 0.6289 | 62.89% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6372 | 63.72% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8918 | 89.18% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9634 | 96.34% |
| P-glycoprotein inhibitior | + | 0.7688 | 76.88% |
| P-glycoprotein substrate | + | 0.5459 | 54.59% |
| CYP3A4 substrate | + | 0.7076 | 70.76% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.6587 | 65.87% |
| CYP3A4 inhibition | + | 0.5179 | 51.79% |
| CYP2C9 inhibition | - | 0.8410 | 84.10% |
| CYP2C19 inhibition | - | 0.7242 | 72.42% |
| CYP2D6 inhibition | - | 0.7121 | 71.21% |
| CYP1A2 inhibition | + | 0.6840 | 68.40% |
| CYP2C8 inhibition | + | 0.6894 | 68.94% |
| CYP inhibitory promiscuity | + | 0.5539 | 55.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8248 | 82.48% |
| Carcinogenicity (trinary) | Non-required | 0.6132 | 61.32% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.7812 | 78.12% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7640 | 76.40% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8472 | 84.72% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9301 | 93.01% |
| Acute Oral Toxicity (c) | III | 0.6717 | 67.17% |
| Estrogen receptor binding | + | 0.7605 | 76.05% |
| Androgen receptor binding | + | 0.6137 | 61.37% |
| Thyroid receptor binding | + | 0.6677 | 66.77% |
| Glucocorticoid receptor binding | + | 0.6032 | 60.32% |
| Aromatase binding | + | 0.6356 | 63.56% |
| PPAR gamma | + | 0.6574 | 65.74% |
| Honey bee toxicity | - | 0.7405 | 74.05% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6053 | 60.53% |
| Fish aquatic toxicity | + | 0.6616 | 66.16% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 98.59% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.60% | 83.82% |
| CHEMBL240 | Q12809 | HERG | 97.15% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 93.90% | 96.74% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.39% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.01% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.62% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.87% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.07% | 99.17% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 90.04% | 85.49% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.16% | 92.98% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.91% | 96.67% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 87.32% | 89.92% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.75% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.25% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.30% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.02% | 90.08% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.93% | 95.78% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.57% | 96.90% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 84.20% | 94.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.57% | 89.44% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.11% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.16% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.58% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10841700 |
| LOTUS | LTS0059192 |
| wikiData | Q105150645 |