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-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
| Internal ID | 77d656a3-4ed7-4ea6-9c2b-76f65fc23ac9 |
| 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-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H80N8O8S/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/h1,24-28,30,33-37,40-41,43-45H,18-23,29,31-32H2,2-16H3 |
| InChI Key | DFHDGRZCTHONRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H80N8O8S |
| Molecular Weight | 977.30 g/mol |
| Exact Mass | 976.58198271 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.30 |
| 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(2-methyloct-7-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/0dea1bb0-7f86-11ee-9a17-c7b6dc0424d9.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-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8582 | 85.82% |
| Caco-2 | - | 0.8568 | 85.68% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4943 | 49.43% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.8572 | 85.72% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9327 | 93.27% |
| P-glycoprotein inhibitior | + | 0.7513 | 75.13% |
| P-glycoprotein substrate | + | 0.7943 | 79.43% |
| CYP3A4 substrate | + | 0.7355 | 73.55% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8326 | 83.26% |
| CYP3A4 inhibition | + | 0.6593 | 65.93% |
| CYP2C9 inhibition | - | 0.5374 | 53.74% |
| CYP2C19 inhibition | - | 0.5900 | 59.00% |
| CYP2D6 inhibition | - | 0.9081 | 90.81% |
| CYP1A2 inhibition | - | 0.8631 | 86.31% |
| CYP2C8 inhibition | + | 0.6791 | 67.91% |
| CYP inhibitory promiscuity | + | 0.5109 | 51.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6469 | 64.69% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.7764 | 77.64% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7857 | 78.57% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8696 | 86.96% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8079 | 80.79% |
| Acute Oral Toxicity (c) | III | 0.6868 | 68.68% |
| Estrogen receptor binding | + | 0.8105 | 81.05% |
| Androgen receptor binding | + | 0.7311 | 73.11% |
| Thyroid receptor binding | + | 0.6339 | 63.39% |
| Glucocorticoid receptor binding | + | 0.7165 | 71.65% |
| Aromatase binding | + | 0.6453 | 64.53% |
| PPAR gamma | + | 0.7889 | 78.89% |
| Honey bee toxicity | - | 0.6990 | 69.90% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 | 99.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.07% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 98.03% | 90.24% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.86% | 93.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.60% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.80% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.11% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.53% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.35% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.88% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.77% | 96.00% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 90.58% | 92.86% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.46% | 99.18% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.30% | 97.53% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.21% | 95.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 89.03% | 91.65% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.58% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.05% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.84% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.58% | 94.33% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.33% | 93.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.32% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.03% | 90.71% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.26% | 96.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.63% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.83% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.39% | 94.66% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.83% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.75% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.84% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.73% | 95.56% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.80% | 98.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.62% | 91.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.49% | 94.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.48% | 82.86% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 80.39% | 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 | 85221218 |
| LOTUS | LTS0108875 |
| wikiData | Q103818333 |