N-[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-ynamide
| Internal ID | 881d02c4-4ef1-4bc9-90d2-7bf7ced01025 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | N-[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-ynamide |
| SMILES (Canonical) | CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N)N(C)C(=O)C(C)CCCCC#C |
| SMILES (Isomeric) | CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N)N(C)C(=O)C(C)CCCCC#C |
| InChI | InChI=1S/C37H59N5O5/c1-13-14-15-17-20-27(8)34(44)40(10)31(25(4)5)36(46)42(12)32(26(6)7)37(47)41(11)30(24(2)3)35(45)39(9)29(33(38)43)23-28-21-18-16-19-22-28/h1,16,18-19,21-22,24-27,29-32H,14-15,17,20,23H2,2-12H3,(H2,38,43) |
| InChI Key | LFBMRFDBJDFLTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H59N5O5 |
| Molecular Weight | 653.90 g/mol |
| Exact Mass | 653.45162000 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-ynamide](https://plantaedb.com/storage/docs/compounds/2023/11/65e62710-8550-11ee-ba6a-9bef8a3ca476.jpg "2D Structure of N-[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-ynamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9385 | 93.85% |
| Caco-2 | - | 0.8073 | 80.73% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4476 | 44.76% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.7762 | 77.62% |
| P-glycoprotein inhibitior | + | 0.7714 | 77.14% |
| P-glycoprotein substrate | + | 0.6124 | 61.24% |
| CYP3A4 substrate | + | 0.5822 | 58.22% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8349 | 83.49% |
| CYP3A4 inhibition | + | 0.5416 | 54.16% |
| CYP2C9 inhibition | - | 0.8251 | 82.51% |
| CYP2C19 inhibition | - | 0.7093 | 70.93% |
| CYP2D6 inhibition | - | 0.9096 | 90.96% |
| CYP1A2 inhibition | - | 0.8888 | 88.88% |
| CYP2C8 inhibition | - | 0.8055 | 80.55% |
| CYP inhibitory promiscuity | - | 0.9451 | 94.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7523 | 75.23% |
| Carcinogenicity (trinary) | Non-required | 0.7010 | 70.10% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9252 | 92.52% |
| Skin irritation | - | 0.7734 | 77.34% |
| Skin corrosion | - | 0.8736 | 87.36% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7210 | 72.10% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.8928 | 89.28% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7837 | 78.37% |
| Nephrotoxicity | - | 0.6944 | 69.44% |
| Acute Oral Toxicity (c) | III | 0.7215 | 72.15% |
| Estrogen receptor binding | + | 0.7468 | 74.68% |
| Androgen receptor binding | + | 0.6657 | 66.57% |
| Thyroid receptor binding | + | 0.5986 | 59.86% |
| Glucocorticoid receptor binding | + | 0.7140 | 71.40% |
| Aromatase binding | + | 0.6465 | 64.65% |
| PPAR gamma | + | 0.6970 | 69.70% |
| Honey bee toxicity | - | 0.8977 | 89.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9078 | 90.78% |
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 | 99.21% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.12% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.70% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.23% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.09% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.03% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.16% | 87.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.04% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.39% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.11% | 96.37% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.65% | 93.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.85% | 93.81% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.36% | 98.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73049289 |
| LOTUS | LTS0266438 |
| wikiData | Q104170888 |