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(2-methyloct-7-enoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
| Internal ID | d1aabea6-10d0-48b8-9146-9fbca67a30f6 |
| 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(2-methyloct-7-enoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H82N8O8S/c1-17-18-19-20-22-36(8)46(61)55(11)37(9)47(62)57(13)45(35(6)7)52(67)60-29-21-23-40(60)49(64)58(14)44(34(4)5)51(66)59(15)43(33(2)3)50(65)56(12)41(31-38-24-26-39(68-16)27-25-38)48(63)54(10)32-42-53-28-30-69-42/h17,24-28,30,33-37,40-41,43-45H,1,18-23,29,31-32H2,2-16H3 |
| InChI Key | JKGGQCDMVBBAKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H82N8O8S |
| Molecular Weight | 979.30 g/mol |
| Exact Mass | 978.59763278 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 7.50 |
| 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(2-methyloct-7-enoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/bc2101e0-8811-11ee-84c9-a586c483b224.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(2-methyloct-7-enoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.03% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 97.77% | 90.24% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.28% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.79% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.35% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.06% | 98.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.64% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.17% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.77% | 95.89% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 92.74% | 92.86% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.99% | 99.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.35% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.88% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.67% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.31% | 94.66% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.06% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.91% | 94.45% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 88.83% | 93.81% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.23% | 91.65% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.98% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.97% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.68% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.33% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.30% | 95.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.28% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.33% | 96.25% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.16% | 91.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.65% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85287197 |
| LOTUS | LTS0207345 |
| wikiData | Q104169628 |