2-[3-[(2S,5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-yl]propyl]guanidine
| Internal ID | 92a5a799-524d-47b4-9eac-7cc7af0a0bf4 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 2-[3-[(2S,5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-yl]propyl]guanidine |
| SMILES (Canonical) | COC1=C(C=C(C=C1Br)C=C2C(=O)NC(O2)CCCN=C(N)N)Br |
| SMILES (Isomeric) | COC1=C(C=C(C=C1Br)/C=C\2/C(=O)N[C@@H](O2)CCCN=C(N)N)Br |
| InChI | InChI=1S/C15H18Br2N4O3/c1-23-13-9(16)5-8(6-10(13)17)7-11-14(22)21-12(24-11)3-2-4-20-15(18)19/h5-7,12H,2-4H2,1H3,(H,21,22)(H4,18,19,20)/b11-7-/t12-/m0/s1 |
| InChI Key | GXXYWDFANBREAL-RDQDRAATSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18Br2N4O3 |
| Molecular Weight | 462.14 g/mol |
| Exact Mass | 461.97252 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| RefChem:932460 |
| 2-(3-((2S,5Z)-5-((3,5-dibromo-4-methoxyphenyl)methylidene)-4-oxo-1,3-oxazolidin-2-yl)propyl)guanidine |
| SCHEMBL29646654 |
![2D Structure of 2-[3-[(2S,5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-yl]propyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/bc41fc50-8462-11ee-950d-5bf52e65d1bb.jpg "2D Structure of 2-[3-[(2S,5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-yl]propyl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.5470 | 54.70% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7015 | 70.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6930 | 69.30% |
| P-glycoprotein inhibitior | - | 0.8567 | 85.67% |
| P-glycoprotein substrate | - | 0.6305 | 63.05% |
| CYP3A4 substrate | + | 0.5310 | 53.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8182 | 81.82% |
| CYP3A4 inhibition | - | 0.5908 | 59.08% |
| CYP2C9 inhibition | - | 0.6167 | 61.67% |
| CYP2C19 inhibition | - | 0.5345 | 53.45% |
| CYP2D6 inhibition | - | 0.8519 | 85.19% |
| CYP1A2 inhibition | + | 0.5567 | 55.67% |
| CYP2C8 inhibition | - | 0.6374 | 63.74% |
| CYP inhibitory promiscuity | + | 0.5933 | 59.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7798 | 77.98% |
| Carcinogenicity (trinary) | Non-required | 0.5529 | 55.29% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9666 | 96.66% |
| Skin irritation | - | 0.7693 | 76.93% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8766 | 87.66% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5890 | 58.90% |
| skin sensitisation | - | 0.8163 | 81.63% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8901 | 89.01% |
| Acute Oral Toxicity (c) | III | 0.6173 | 61.73% |
| Estrogen receptor binding | + | 0.7136 | 71.36% |
| Androgen receptor binding | - | 0.5939 | 59.39% |
| Thyroid receptor binding | + | 0.7621 | 76.21% |
| Glucocorticoid receptor binding | + | 0.6436 | 64.36% |
| Aromatase binding | + | 0.7683 | 76.83% |
| PPAR gamma | + | 0.7038 | 70.38% |
| Honey bee toxicity | - | 0.8562 | 85.62% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6438 | 64.38% |
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 | 98.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.34% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.42% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.24% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.89% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.76% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.95% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.28% | 94.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.15% | 83.57% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.73% | 89.34% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.66% | 86.92% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.20% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.48% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.86% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.61% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.55% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49845926 |
| LOTUS | LTS0027845 |
| wikiData | Q105023461 |