N-[(1R)-1-[4-[(1Z,3E)-6-[(1R,2S)-2-hydroxy-2-methyl-5-oxocyclohexyl]-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide
| Internal ID | 4cd24a8e-1751-45d0-8151-d61b141c62c6 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | N-[(1R)-1-[4-[(1Z,3E)-6-[(1R,2S)-2-hydroxy-2-methyl-5-oxocyclohexyl]-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26N2O4S/c1-13(21-14(2)23)19-22-16(12-27-19)6-4-5-7-17(24)10-15-11-18(25)8-9-20(15,3)26/h4-7,12-13,15,26H,8-11H2,1-3H3,(H,21,23)/b6-4-,7-5+/t13-,15+,20+/m1/s1 |
| InChI Key | SQWIUXIQFDGCBG-YMNUOPTLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26N2O4S |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.16132849 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N-[(1R)-1-[4-[(1Z,3E)-6-[(1R,2S)-2-hydroxy-2-methyl-5-oxocyclohexyl]-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/7df7d300-8756-11ee-bc29-1d900198f38f.jpg "2D Structure of N-[(1R)-1-[4-[(1Z,3E)-6-[(1R,2S)-2-hydroxy-2-methyl-5-oxocyclohexyl]-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | - | 0.6703 | 67.03% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6356 | 63.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.9008 | 90.08% |
| P-glycoprotein inhibitior | - | 0.6383 | 63.83% |
| P-glycoprotein substrate | + | 0.5764 | 57.64% |
| CYP3A4 substrate | + | 0.6367 | 63.67% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | + | 0.7808 | 78.08% |
| CYP2C9 inhibition | - | 0.7788 | 77.88% |
| CYP2C19 inhibition | - | 0.7074 | 70.74% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | - | 0.8085 | 80.85% |
| CYP2C8 inhibition | - | 0.6628 | 66.28% |
| CYP inhibitory promiscuity | - | 0.7847 | 78.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6102 | 61.02% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9879 | 98.79% |
| Skin irritation | - | 0.7483 | 74.83% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9114 | 91.14% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.8222 | 82.22% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6468 | 64.68% |
| Acute Oral Toxicity (c) | III | 0.6013 | 60.13% |
| Estrogen receptor binding | - | 0.5533 | 55.33% |
| Androgen receptor binding | - | 0.5168 | 51.68% |
| Thyroid receptor binding | + | 0.5487 | 54.87% |
| Glucocorticoid receptor binding | - | 0.5314 | 53.14% |
| Aromatase binding | + | 0.6520 | 65.20% |
| PPAR gamma | - | 0.5078 | 50.78% |
| Honey bee toxicity | - | 0.8684 | 86.84% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9514 | 95.14% |
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 | 97.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.68% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.72% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.78% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.61% | 92.97% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.24% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.65% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.76% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.63% | 89.63% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.90% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.82% | 90.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.83% | 85.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.06% | 98.05% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 82.65% | 81.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.52% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.39% | 91.19% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.92% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.66% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.31% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.14% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163193618 |
| LOTUS | LTS0007499 |
| wikiData | Q105258711 |