(E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide
| Internal ID | c8105413-7dd9-4db4-8d64-45eeacf2a4a3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | (E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1 |
| InChI Key | UGNRFJOMRFTXSQ-ITRHSTPOSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C20H23Cl3N2O2S |
| Molecular Weight | 461.80 g/mol |
| Exact Mass | 460.054582 g/mol |
| Topological Polar Surface Area (TPSA) | 70.70 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| CHEBI:80028 |
| DTXSID901334663 |
| Q27149173 |
| (E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide |
![2D Structure of (E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/barbamide.jpg "2D Structure of (E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.5398 | 53.98% |
| Blood Brain Barrier | + | 0.9067 | 90.67% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5992 | 59.92% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9229 | 92.29% |
| P-glycoprotein inhibitior | + | 0.6534 | 65.34% |
| P-glycoprotein substrate | - | 0.5518 | 55.18% |
| CYP3A4 substrate | + | 0.6447 | 64.47% |
| CYP2C9 substrate | - | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.6667 | 66.67% |
| CYP2C9 inhibition | + | 0.5800 | 58.00% |
| CYP2C19 inhibition | + | 0.6526 | 65.26% |
| CYP2D6 inhibition | - | 0.8642 | 86.42% |
| CYP1A2 inhibition | + | 0.5675 | 56.75% |
| CYP2C8 inhibition | + | 0.4779 | 47.79% |
| CYP inhibitory promiscuity | + | 0.8815 | 88.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6657 | 66.57% |
| Carcinogenicity (trinary) | Non-required | 0.5564 | 55.64% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9779 | 97.79% |
| Skin irritation | - | 0.7504 | 75.04% |
| Skin corrosion | - | 0.9062 | 90.62% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8504 | 85.04% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8247 | 82.47% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7781 | 77.81% |
| Acute Oral Toxicity (c) | III | 0.5084 | 50.84% |
| Estrogen receptor binding | + | 0.7798 | 77.98% |
| Androgen receptor binding | + | 0.6665 | 66.65% |
| Thyroid receptor binding | + | 0.6943 | 69.43% |
| Glucocorticoid receptor binding | + | 0.7861 | 78.61% |
| Aromatase binding | + | 0.7130 | 71.30% |
| PPAR gamma | + | 0.6477 | 64.77% |
| Honey bee toxicity | - | 0.8015 | 80.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9020 | 90.20% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.39% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.97% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.42% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.34% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.82% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.53% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.02% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.11% | 90.24% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.09% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.37% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.24% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.71% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.60% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.13% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.18% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.96% | 90.20% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.62% | 89.67% |
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 | 11465376 |
| LOTUS | LTS0049181 |
| wikiData | Q27149173 |