4,4,4-trichloro-N,3-dimethyl-N-[5,5,5-trichloro-4-methyl-1-[1-(1,3-thiazol-2-yl)ethylamino]pentan-2-yl]butanamide
| Internal ID | ff2ad768-b5fa-44ff-9b2a-251aaf6232f0 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines |
| IUPAC Name | 4,4,4-trichloro-N,3-dimethyl-N-[5,5,5-trichloro-4-methyl-1-[1-(1,3-thiazol-2-yl)ethylamino]pentan-2-yl]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25Cl6N3OS/c1-10(16(18,19)20)7-13(9-25-12(3)15-24-5-6-28-15)26(4)14(27)8-11(2)17(21,22)23/h5-6,10-13,25H,7-9H2,1-4H3 |
| InChI Key | YHEHHHIOCICHNO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25Cl6N3OS |
| Molecular Weight | 532.20 g/mol |
| Exact Mass | 530.982000 g/mol |
| Topological Polar Surface Area (TPSA) | 73.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 4,4,4-trichloro-N,3-dimethyl-N-[5,5,5-trichloro-4-methyl-1-[1-(1,3-thiazol-2-yl)ethylamino]pentan-2-yl]butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/9671a8b0-86e2-11ee-b986-43e824ff6a0e.jpg "2D Structure of 4,4,4-trichloro-N,3-dimethyl-N-[5,5,5-trichloro-4-methyl-1-[1-(1,3-thiazol-2-yl)ethylamino]pentan-2-yl]butanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | - | 0.6507 | 65.07% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6821 | 68.21% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9233 | 92.33% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6325 | 63.25% |
| P-glycoprotein inhibitior | - | 0.6530 | 65.30% |
| P-glycoprotein substrate | - | 0.5787 | 57.87% |
| CYP3A4 substrate | + | 0.5867 | 58.67% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.7755 | 77.55% |
| CYP3A4 inhibition | - | 0.6563 | 65.63% |
| CYP2C9 inhibition | - | 0.7384 | 73.84% |
| CYP2C19 inhibition | + | 0.5097 | 50.97% |
| CYP2D6 inhibition | - | 0.8487 | 84.87% |
| CYP1A2 inhibition | - | 0.6061 | 60.61% |
| CYP2C8 inhibition | - | 0.8695 | 86.95% |
| CYP inhibitory promiscuity | - | 0.5692 | 56.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6001 | 60.01% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | - | 0.9582 | 95.82% |
| Skin irritation | - | 0.7381 | 73.81% |
| Skin corrosion | - | 0.8524 | 85.24% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7132 | 71.32% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8230 | 82.30% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6114 | 61.14% |
| Acute Oral Toxicity (c) | III | 0.5600 | 56.00% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5072 | 50.72% |
| Thyroid receptor binding | + | 0.6888 | 68.88% |
| Glucocorticoid receptor binding | + | 0.6655 | 66.55% |
| Aromatase binding | + | 0.5468 | 54.68% |
| PPAR gamma | - | 0.5835 | 58.35% |
| Honey bee toxicity | - | 0.8513 | 85.13% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5452 | 54.52% |
| Fish aquatic toxicity | - | 0.4002 | 40.02% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.03% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.89% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.79% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.78% | 93.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.69% | 96.90% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.35% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.14% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.79% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.47% | 90.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.93% | 98.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.06% | 90.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.03% | 90.24% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.23% | 96.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.01% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.54% | 92.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.41% | 90.71% |
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compound!
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| PubChem | 162917145 |
| LOTUS | LTS0192542 |
| wikiData | Q105348373 |