N-[1-[[1-[[3-(4-methoxyphenyl)-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-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 | 7b0a8c74-76bf-4c83-b7be-d67b1fb2425b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | N-[1-[[1-[[3-(4-methoxyphenyl)-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-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) | CC(C)C(C(=O)N1CCCC1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC2=CC=C(C=C2)OC)C(=O)N3CCCC3C4=NC=CS4)N(C)C(=O)C(C)N(C)C(=O)CCCCCC#C |
| SMILES (Isomeric) | CC(C)C(C(=O)N1CCCC1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC2=CC=C(C=C2)OC)C(=O)N3CCCC3C4=NC=CS4)N(C)C(=O)C(C)N(C)C(=O)CCCCCC#C |
| InChI | InChI=1S/C53H80N8O8S/c1-15-16-17-18-19-24-43(62)55(9)37(8)48(63)57(11)46(36(6)7)53(68)61-31-21-23-41(61)49(64)58(12)45(35(4)5)52(67)59(13)44(34(2)3)51(66)56(10)42(33-38-25-27-39(69-14)28-26-38)50(65)60-30-20-22-40(60)47-54-29-32-70-47/h1,25-29,32,34-37,40-42,44-46H,16-24,30-31,33H2,2-14H3 |
| InChI Key | VYJAWGAQNOLQQQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H80N8O8S |
| Molecular Weight | 989.30 g/mol |
| Exact Mass | 988.58198271 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[3-(4-methoxyphenyl)-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-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/c4edd930-800a-11ee-b1f8-191e94cc49c0.jpg "2D Structure of N-[1-[[1-[[3-(4-methoxyphenyl)-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-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 | + | 0.8828 | 88.28% |
| Caco-2 | - | 0.8557 | 85.57% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7183 | 71.83% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9583 | 95.83% |
| P-glycoprotein inhibitior | + | 0.7521 | 75.21% |
| P-glycoprotein substrate | + | 0.7890 | 78.90% |
| CYP3A4 substrate | + | 0.7273 | 72.73% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8326 | 83.26% |
| CYP3A4 inhibition | + | 0.8819 | 88.19% |
| CYP2C9 inhibition | + | 0.6966 | 69.66% |
| CYP2C19 inhibition | + | 0.7468 | 74.68% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | - | 0.7648 | 76.48% |
| CYP2C8 inhibition | + | 0.6952 | 69.52% |
| CYP inhibitory promiscuity | + | 0.8341 | 83.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6448 | 64.48% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.7907 | 79.07% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7589 | 75.89% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8681 | 86.81% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7895 | 78.95% |
| Acute Oral Toxicity (c) | III | 0.6458 | 64.58% |
| Estrogen receptor binding | + | 0.8049 | 80.49% |
| Androgen receptor binding | + | 0.7561 | 75.61% |
| Thyroid receptor binding | + | 0.6463 | 64.63% |
| Glucocorticoid receptor binding | + | 0.7390 | 73.90% |
| Aromatase binding | + | 0.6541 | 65.41% |
| PPAR gamma | + | 0.7899 | 78.99% |
| Honey bee toxicity | - | 0.7135 | 71.35% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9365 | 93.65% |
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 | 99.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.36% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 98.83% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.38% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.29% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.60% | 98.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 94.56% | 97.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.02% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.73% | 93.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.43% | 95.89% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 92.62% | 92.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.39% | 93.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.32% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.21% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.06% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.08% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.03% | 92.62% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 86.44% | 96.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.09% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.90% | 94.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.67% | 92.97% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.39% | 95.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.86% | 90.71% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 83.99% | 87.50% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.72% | 93.81% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.52% | 97.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.32% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.17% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.55% | 95.56% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.42% | 98.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.77% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.45% | 93.99% |
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 | 85271359 |
| LOTUS | LTS0016927 |
| wikiData | Q104200001 |