3-methyl-2-[[2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide
| Internal ID | 6924596b-159f-441c-b0e8-4b6686610fd7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 3-methyl-2-[[2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38N4O2S/c1-17(2)12-13-27-21(16-20-10-8-7-9-11-20)24(31)29-22(18(3)4)25(32)30-23(19(5)6)26-28-14-15-33-26/h7-12,14-15,18-19,21-23,27H,13,16H2,1-6H3,(H,29,31)(H,30,32) |
| InChI Key | PFDHHCIJPOAOJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38N4O2S |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.27154764 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 3-methyl-2-[[2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/92b03860-863f-11ee-bd09-e57e5b2eff07.jpg "2D Structure of 3-methyl-2-[[2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.7457 | 74.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4016 | 40.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.8868 | 88.68% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8737 | 87.37% |
| P-glycoprotein inhibitior | + | 0.7211 | 72.11% |
| P-glycoprotein substrate | + | 0.6061 | 60.61% |
| CYP3A4 substrate | + | 0.5617 | 56.17% |
| CYP2C9 substrate | - | 0.7867 | 78.67% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | + | 0.5851 | 58.51% |
| CYP2C9 inhibition | - | 0.5610 | 56.10% |
| CYP2C19 inhibition | + | 0.5667 | 56.67% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.5539 | 55.39% |
| CYP2C8 inhibition | - | 0.7206 | 72.06% |
| CYP inhibitory promiscuity | + | 0.6870 | 68.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6034 | 60.34% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9774 | 97.74% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9125 | 91.25% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8445 | 84.45% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5963 | 59.63% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7659 | 76.59% |
| Nephrotoxicity | - | 0.5585 | 55.85% |
| Acute Oral Toxicity (c) | III | 0.6172 | 61.72% |
| Estrogen receptor binding | + | 0.5725 | 57.25% |
| Androgen receptor binding | + | 0.5966 | 59.66% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4825 | 48.25% |
| Aromatase binding | - | 0.5873 | 58.73% |
| PPAR gamma | + | 0.5533 | 55.33% |
| Honey bee toxicity | - | 0.9066 | 90.66% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9372 | 93.72% |
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 | 99.43% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.50% | 95.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.95% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.83% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.42% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.63% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.76% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.94% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.43% | 98.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.73% | 96.90% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.29% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.93% | 98.59% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.19% | 97.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.37% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.03% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.98% | 90.24% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.69% | 92.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.55% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.23% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.18% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73192408 |
| LOTUS | LTS0037893 |
| wikiData | Q105207669 |