N-[3-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
| Internal ID | 2502fe67-8fbb-4a42-a187-d7ce29926b93 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | N-[3-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H45N3O6S/c1-8-9-10-11-20(29)28-21(17(4)5)24(32)26-18(12-13-35(7)33)23(31)27-19(14-16(2)3)22(30)25(6)15-34-25/h16-19,21H,8-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,29) |
| InChI Key | KLYPRXGLYCCNGZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H45N3O6S |
| Molecular Weight | 515.70 g/mol |
| Exact Mass | 515.30290734 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of N-[3-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide](https://plantaedb.com/storage/docs/compounds/2023/11/9fe7b6d0-85f5-11ee-90c7-81e821b29eca.jpg "2D Structure of N-[3-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8767 | 87.67% |
| Caco-2 | - | 0.7826 | 78.26% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4702 | 47.02% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7461 | 74.61% |
| P-glycoprotein inhibitior | + | 0.6091 | 60.91% |
| P-glycoprotein substrate | + | 0.8282 | 82.82% |
| CYP3A4 substrate | + | 0.6645 | 66.45% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8493 | 84.93% |
| CYP3A4 inhibition | + | 0.6726 | 67.26% |
| CYP2C9 inhibition | - | 0.7692 | 76.92% |
| CYP2C19 inhibition | - | 0.7087 | 70.87% |
| CYP2D6 inhibition | - | 0.8672 | 86.72% |
| CYP1A2 inhibition | - | 0.7951 | 79.51% |
| CYP2C8 inhibition | - | 0.7222 | 72.22% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6004 | 60.04% |
| Carcinogenicity (trinary) | Non-required | 0.6031 | 60.31% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.9400 | 94.00% |
| Skin irritation | - | 0.7754 | 77.54% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5993 | 59.93% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8215 | 82.15% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.8962 | 89.62% |
| Acute Oral Toxicity (c) | III | 0.5596 | 55.96% |
| Estrogen receptor binding | + | 0.5703 | 57.03% |
| Androgen receptor binding | + | 0.5627 | 56.27% |
| Thyroid receptor binding | + | 0.6038 | 60.38% |
| Glucocorticoid receptor binding | + | 0.6766 | 67.66% |
| Aromatase binding | + | 0.5773 | 57.73% |
| PPAR gamma | + | 0.5363 | 53.63% |
| Honey bee toxicity | - | 0.8711 | 87.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5453 | 54.53% |
| Fish aquatic toxicity | + | 0.6454 | 64.54% |
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 | 99.75% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.87% | 96.61% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 97.73% | 93.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.50% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.25% | 99.17% |
| CHEMBL3468 | P55210 | Caspase-7 | 96.73% | 95.68% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 96.70% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL3776 | Q14790 | Caspase-8 | 94.73% | 97.06% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.65% | 95.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.65% | 98.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.47% | 98.03% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 93.05% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.64% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.33% | 96.47% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.42% | 99.35% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.26% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.70% | 98.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.60% | 89.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.43% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.10% | 100.00% |
| CHEMBL1801 | P00747 | Plasminogen | 89.25% | 92.44% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.06% | 94.66% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.87% | 89.63% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.81% | 93.10% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.51% | 95.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.38% | 98.10% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.04% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.03% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.81% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.68% | 98.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.39% | 91.24% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.08% | 92.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.83% | 97.25% |
| CHEMBL268 | P43235 | Cathepsin K | 86.56% | 96.85% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.10% | 95.38% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.91% | 92.88% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.74% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.40% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.39% | 94.33% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 84.75% | 96.11% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.69% | 97.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.67% | 90.08% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 84.02% | 93.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.70% | 97.79% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.97% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.88% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.62% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.57% | 94.45% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.87% | 97.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.58% | 94.73% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.55% | 96.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.43% | 89.05% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 81.18% | 85.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.15% | 96.77% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.73% | 93.04% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.53% | 91.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.46% | 99.23% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 77993746 |
| LOTUS | LTS0048614 |
| wikiData | Q104887578 |