(2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
| Internal ID | 8c46f3ef-77e9-49e5-b970-49c65d787027 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27N3O2S/c1-14(2)18(23-17(25)11-10-16-8-6-5-7-9-16)20(26)24-19(15(3)4)21-22-12-13-27-21/h5-15,18-19H,1-4H3,(H,23,25)(H,24,26)/b11-10+/t18-,19-/m0/s1 |
| InChI Key | DDJOYQHYIQZYQR-MIMFYIINSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H27N3O2S |
| Molecular Weight | 385.50 g/mol |
| Exact Mass | 385.18239829 g/mol |
| Topological Polar Surface Area (TPSA) | 99.30 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/f0f04780-8672-11ee-af2c-cdbb2e28c1d2.jpg "2D Structure of (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | - | 0.5820 | 58.20% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5944 | 59.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9272 | 92.72% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6033 | 60.33% |
| P-glycoprotein inhibitior | - | 0.6468 | 64.68% |
| P-glycoprotein substrate | - | 0.6355 | 63.55% |
| CYP3A4 substrate | - | 0.5123 | 51.23% |
| CYP2C9 substrate | + | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | + | 0.5085 | 50.85% |
| CYP2C9 inhibition | - | 0.5307 | 53.07% |
| CYP2C19 inhibition | - | 0.6302 | 63.02% |
| CYP2D6 inhibition | - | 0.9610 | 96.10% |
| CYP1A2 inhibition | - | 0.6561 | 65.61% |
| CYP2C8 inhibition | - | 0.6557 | 65.57% |
| CYP inhibitory promiscuity | + | 0.7446 | 74.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7743 | 77.43% |
| Carcinogenicity (trinary) | Non-required | 0.5654 | 56.54% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9660 | 96.60% |
| Skin irritation | - | 0.7541 | 75.41% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8062 | 80.62% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5190 | 51.90% |
| skin sensitisation | - | 0.8833 | 88.33% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6715 | 67.15% |
| Acute Oral Toxicity (c) | III | 0.6885 | 68.85% |
| Estrogen receptor binding | + | 0.5399 | 53.99% |
| Androgen receptor binding | + | 0.6709 | 67.09% |
| Thyroid receptor binding | - | 0.5983 | 59.83% |
| Glucocorticoid receptor binding | - | 0.6387 | 63.87% |
| Aromatase binding | - | 0.5717 | 57.17% |
| PPAR gamma | - | 0.5620 | 56.20% |
| Honey bee toxicity | - | 0.9394 | 93.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8444 | 84.44% |
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 | 95.81% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.65% | 96.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.84% | 92.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.06% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.09% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.14% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.89% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.40% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.52% | 100.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 85.13% | 97.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.22% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.09% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.45% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.39% | 91.11% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.01% | 97.06% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.98% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.67% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.56% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.97% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.62% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.19% | 90.24% |
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 | 15342283 |
| LOTUS | LTS0048223 |
| wikiData | Q104976438 |