Methyl N'-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-Y-ureidobutyrate
| Internal ID | 0ff16c03-ff99-44e3-ac54-428e057dbc52 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | methyl 4-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methylcarbamoylamino]butanoate |
| SMILES (Canonical) | COC(=O)CCCNC(=O)NCC1=CC(=C(C(=C1CC2=CC(=C(C(=C2Br)Br)O)O)Br)O)O |
| SMILES (Isomeric) | COC(=O)CCCNC(=O)NCC1=CC(=C(C(=C1CC2=CC(=C(C(=C2Br)Br)O)O)Br)O)O |
| InChI | InChI=1S/C20H21Br3N2O7/c1-32-14(28)3-2-4-24-20(31)25-8-10-7-13(27)18(29)16(22)11(10)5-9-6-12(26)19(30)17(23)15(9)21/h6-7,26-27,29-30H,2-5,8H2,1H3,(H2,24,25,31) |
| InChI Key | MEVCZGFMVBBZMZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H21Br3N2O7 |
| Molecular Weight | 641.10 g/mol |
| Exact Mass | 639.88784 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| Methyl N'-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-Y-ureidobutyrate |
| InChI=1/C20H21Br3N2O7/c1-32-14(28)3-2-4-24-20(31)25-8-10-7-13(27)18(29)16(22)11(10)5-9-6-12(26)19(30)17(23)15(9)21/h6-7,26-27,29-30H,2-5,8H2,1H3,(H2,24,25,31 |
![2D Structure of Methyl N'-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-Y-ureidobutyrate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-n-3-bromo-2-23-dibromo-45-dihydroxybenzyl-45-dihydroxybenzyl-y-ureidobutyrate.jpg "2D Structure of Methyl N'-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-Y-ureidobutyrate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8386 | 83.86% |
| Caco-2 | - | 0.8902 | 89.02% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8413 | 84.13% |
| OATP2B1 inhibitior | + | 0.7114 | 71.14% |
| OATP1B1 inhibitior | + | 0.8352 | 83.52% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7756 | 77.56% |
| P-glycoprotein inhibitior | - | 0.6667 | 66.67% |
| P-glycoprotein substrate | + | 0.5209 | 52.09% |
| CYP3A4 substrate | + | 0.5718 | 57.18% |
| CYP2C9 substrate | + | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8084 | 80.84% |
| CYP3A4 inhibition | + | 0.6816 | 68.16% |
| CYP2C9 inhibition | - | 0.7368 | 73.68% |
| CYP2C19 inhibition | - | 0.6178 | 61.78% |
| CYP2D6 inhibition | - | 0.7671 | 76.71% |
| CYP1A2 inhibition | - | 0.6081 | 60.81% |
| CYP2C8 inhibition | + | 0.5059 | 50.59% |
| CYP inhibitory promiscuity | - | 0.5741 | 57.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7670 | 76.70% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8866 | 88.66% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7177 | 71.77% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5546 | 55.46% |
| skin sensitisation | - | 0.8707 | 87.07% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8266 | 82.66% |
| Acute Oral Toxicity (c) | III | 0.6456 | 64.56% |
| Estrogen receptor binding | + | 0.7636 | 76.36% |
| Androgen receptor binding | + | 0.7138 | 71.38% |
| Thyroid receptor binding | + | 0.6093 | 60.93% |
| Glucocorticoid receptor binding | + | 0.6298 | 62.98% |
| Aromatase binding | + | 0.5896 | 58.96% |
| PPAR gamma | + | 0.7209 | 72.09% |
| Honey bee toxicity | - | 0.8994 | 89.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.89% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.72% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.24% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.77% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.91% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.46% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.34% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.33% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.28% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.32% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.59% | 91.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.10% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.99% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.91% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.78% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11671852 |
| LOTUS | LTS0182218 |
| wikiData | Q105162437 |