Methyl 2-[2-methyl-1-[2-(2-methylbut-3-en-2-ylamino)butanoylamino]butyl]-1,3-thiazole-4-carboxylate
| Internal ID | b76790d1-c298-4e3b-9411-62729d507e87 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > Thiazolecarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[2-methyl-1-[2-(2-methylbut-3-en-2-ylamino)butanoylamino]butyl]-1,3-thiazole-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H31N3O3S/c1-8-12(4)15(17-20-14(11-26-17)18(24)25-7)21-16(23)13(9-2)22-19(5,6)10-3/h10-13,15,22H,3,8-9H2,1-2,4-7H3,(H,21,23) |
| InChI Key | WHMZADUPVDOIRR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H31N3O3S |
| Molecular Weight | 381.50 g/mol |
| Exact Mass | 381.20861303 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[2-methyl-1-[2-(2-methylbut-3-en-2-ylamino)butanoylamino]butyl]-1,3-thiazole-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-2-methyl-1-2-2-methylbut-3-en-2-ylaminobutanoylaminobutyl-13-thiazole-4-carboxylate.jpg "2D Structure of Methyl 2-[2-methyl-1-[2-(2-methylbut-3-en-2-ylamino)butanoylamino]butyl]-1,3-thiazole-4-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9503 | 95.03% |
| Caco-2 | - | 0.6327 | 63.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4447 | 44.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.8068 | 80.68% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7461 | 74.61% |
| P-glycoprotein inhibitior | - | 0.7740 | 77.40% |
| P-glycoprotein substrate | - | 0.5567 | 55.67% |
| CYP3A4 substrate | + | 0.5416 | 54.16% |
| CYP2C9 substrate | - | 0.5610 | 56.10% |
| CYP2D6 substrate | - | 0.8171 | 81.71% |
| CYP3A4 inhibition | + | 0.7191 | 71.91% |
| CYP2C9 inhibition | - | 0.7230 | 72.30% |
| CYP2C19 inhibition | - | 0.6097 | 60.97% |
| CYP2D6 inhibition | - | 0.8889 | 88.89% |
| CYP1A2 inhibition | - | 0.7396 | 73.96% |
| CYP2C8 inhibition | + | 0.4921 | 49.21% |
| CYP inhibitory promiscuity | - | 0.5785 | 57.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5827 | 58.27% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9681 | 96.81% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5445 | 54.45% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5414 | 54.14% |
| skin sensitisation | - | 0.8137 | 81.37% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7748 | 77.48% |
| Acute Oral Toxicity (c) | III | 0.5825 | 58.25% |
| Estrogen receptor binding | - | 0.5106 | 51.06% |
| Androgen receptor binding | - | 0.6098 | 60.98% |
| Thyroid receptor binding | + | 0.5436 | 54.36% |
| Glucocorticoid receptor binding | - | 0.4752 | 47.52% |
| Aromatase binding | - | 0.6349 | 63.49% |
| PPAR gamma | - | 0.6011 | 60.11% |
| Honey bee toxicity | - | 0.8962 | 89.62% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9533 | 95.33% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.06% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.49% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.74% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.83% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.70% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.28% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.83% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.56% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.37% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.90% | 96.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 83.43% | 98.57% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.83% | 91.19% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.70% | 92.29% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 82.45% | 95.39% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.58% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.54% | 93.65% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.47% | 98.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.14% | 96.95% |
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 | 145720565 |
| LOTUS | LTS0058962 |
| wikiData | Q105305430 |