(4-Bromophenyl)methyl 3-(2-acetamidoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
| Internal ID | fcedefee-d3d4-4c8c-8457-07adb0841af3 |
| 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 | (4-bromophenyl)methyl 3-(2-acetamidoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate |
| SMILES (Canonical) | CC(=O)NCC=C1C(N2C(O1)CC2=O)C(=O)OCC3=CC=C(C=C3)Br |
| SMILES (Isomeric) | CC(=O)NCC=C1C(N2C(O1)CC2=O)C(=O)OCC3=CC=C(C=C3)Br |
| InChI | InChI=1S/C17H17BrN2O5/c1-10(21)19-7-6-13-16(20-14(22)8-15(20)25-13)17(23)24-9-11-2-4-12(18)5-3-11/h2-6,15-16H,7-9H2,1H3,(H,19,21) |
| InChI Key | NKUNSEILDPZBEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H17BrN2O5 |
| Molecular Weight | 409.20 g/mol |
| Exact Mass | 408.03208 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (4-Bromophenyl)methyl 3-(2-acetamidoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromophenylmethyl-3-2-acetamidoethylidene-7-oxo-4-oxa-1-azabicyclo320heptane-2-carboxylate.jpg "2D Structure of (4-Bromophenyl)methyl 3-(2-acetamidoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | - | 0.6923 | 69.23% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6721 | 67.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6794 | 67.94% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6623 | 66.23% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.7761 | 77.61% |
| CYP2C9 inhibition | - | 0.7446 | 74.46% |
| CYP2C19 inhibition | - | 0.6199 | 61.99% |
| CYP2D6 inhibition | - | 0.8981 | 89.81% |
| CYP1A2 inhibition | - | 0.6617 | 66.17% |
| CYP2C8 inhibition | - | 0.6602 | 66.02% |
| CYP inhibitory promiscuity | - | 0.6395 | 63.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6732 | 67.32% |
| Carcinogenicity (trinary) | Non-required | 0.4966 | 49.66% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9829 | 98.29% |
| Skin irritation | - | 0.7737 | 77.37% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | + | 0.5636 | 56.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6934 | 69.34% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6459 | 64.59% |
| skin sensitisation | - | 0.8434 | 84.34% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7393 | 73.93% |
| Acute Oral Toxicity (c) | III | 0.5945 | 59.45% |
| Estrogen receptor binding | + | 0.5370 | 53.70% |
| Androgen receptor binding | + | 0.7586 | 75.86% |
| Thyroid receptor binding | - | 0.5506 | 55.06% |
| Glucocorticoid receptor binding | - | 0.5302 | 53.02% |
| Aromatase binding | - | 0.6301 | 63.01% |
| PPAR gamma | - | 0.5798 | 57.98% |
| Honey bee toxicity | - | 0.6959 | 69.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8721 | 87.21% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.86% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.37% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.86% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.93% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.48% | 93.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.13% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.57% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.45% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.79% | 95.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.57% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.45% | 94.73% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.82% | 85.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.03% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.03% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.56% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163003326 |
| LOTUS | LTS0171287 |
| wikiData | Q105181150 |