N-[1-[[1-[[3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[3-methyl-2-[methyl-[2-[methyl(oct-7-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
| Internal ID | 32ed5ebd-c8e9-4003-aa0a-5b930304c3e7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | N-[1-[[1-[[3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[3-methyl-2-[methyl-[2-[methyl(oct-7-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H78N8O8S/c1-16-17-18-19-20-23-42(60)54(10)36(8)46(61)56(12)45(35(6)7)51(66)59-29-21-22-39(59)48(63)57(13)44(34(4)5)50(65)58(14)43(33(2)3)49(64)55(11)40(31-37-24-26-38(67-15)27-25-37)47(62)53(9)32-41-52-28-30-68-41/h1,24-28,30,33-36,39-40,43-45H,17-23,29,31-32H2,2-15H3 |
| InChI Key | BCUVOJDQGDCCLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H78N8O8S |
| Molecular Weight | 963.30 g/mol |
| Exact Mass | 962.56633265 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[3-methyl-2-[methyl-[2-[methyl(oct-7-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/b12723e0-8260-11ee-9f4d-dd3bb9efa71a.jpg "2D Structure of N-[1-[[1-[[3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[3-methyl-2-[methyl-[2-[methyl(oct-7-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8725 | 87.25% |
| Caco-2 | - | 0.8553 | 85.53% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5350 | 53.50% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9484 | 94.84% |
| P-glycoprotein inhibitior | + | 0.7522 | 75.22% |
| P-glycoprotein substrate | + | 0.7762 | 77.62% |
| CYP3A4 substrate | + | 0.7258 | 72.58% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8326 | 83.26% |
| CYP3A4 inhibition | + | 0.6334 | 63.34% |
| CYP2C9 inhibition | - | 0.5379 | 53.79% |
| CYP2C19 inhibition | + | 0.5536 | 55.36% |
| CYP2D6 inhibition | - | 0.9020 | 90.20% |
| CYP1A2 inhibition | - | 0.8639 | 86.39% |
| CYP2C8 inhibition | + | 0.6940 | 69.40% |
| CYP inhibitory promiscuity | + | 0.5195 | 51.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6375 | 63.75% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9006 | 90.06% |
| Skin irritation | - | 0.7838 | 78.38% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7688 | 76.88% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8667 | 86.67% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8587 | 85.87% |
| Acute Oral Toxicity (c) | III | 0.6950 | 69.50% |
| Estrogen receptor binding | + | 0.8159 | 81.59% |
| Androgen receptor binding | + | 0.7359 | 73.59% |
| Thyroid receptor binding | + | 0.6401 | 64.01% |
| Glucocorticoid receptor binding | + | 0.7251 | 72.51% |
| Aromatase binding | + | 0.6436 | 64.36% |
| PPAR gamma | + | 0.7906 | 79.06% |
| Honey bee toxicity | - | 0.7104 | 71.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9394 | 93.94% |
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 | 99.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.23% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 99.18% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.12% | 90.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.07% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.73% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.41% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.54% | 90.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.20% | 98.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 93.65% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.55% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.25% | 93.00% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 91.00% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.37% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.04% | 99.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.73% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.50% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.10% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.84% | 95.89% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.68% | 96.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.26% | 94.33% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 87.01% | 93.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.88% | 91.19% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.27% | 97.86% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.83% | 94.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.46% | 95.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.22% | 91.11% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 82.03% | 98.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.87% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.75% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.46% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.21% | 98.75% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.18% | 91.65% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 80.63% | 87.50% |
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 | 85246705 |
| LOTUS | LTS0022253 |
| wikiData | Q103816646 |