6-amino-N-[6-amino-1-[(7-amino-2-oxoheptan-3-yl)amino]-1-oxohexan-2-yl]-2-(methylamino)hexanamide
| Internal ID | 1164eee7-740d-4b94-841a-0aa9ff62b4fb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 6-amino-N-[6-amino-1-[(7-amino-2-oxoheptan-3-yl)amino]-1-oxohexan-2-yl]-2-(methylamino)hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H42N6O3/c1-15(27)16(9-3-6-12-21)25-20(29)18(11-5-8-14-23)26-19(28)17(24-2)10-4-7-13-22/h16-18,24H,3-14,21-23H2,1-2H3,(H,25,29)(H,26,28) |
| InChI Key | CXLGOTMYQXBGGZ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H42N6O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.33183922 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 6-amino-N-[6-amino-1-[(7-amino-2-oxoheptan-3-yl)amino]-1-oxohexan-2-yl]-2-(methylamino)hexanamide](https://plantaedb.com/storage/docs/compounds/2023/11/6-amino-n-6-amino-1-7-amino-2-oxoheptan-3-ylamino-1-oxohexan-2-yl-2-methylaminohexanamide.jpg "2D Structure of 6-amino-N-[6-amino-1-[(7-amino-2-oxoheptan-3-yl)amino]-1-oxohexan-2-yl]-2-(methylamino)hexanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7996 | 79.96% |
| Caco-2 | - | 0.7976 | 79.76% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4868 | 48.68% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9585 | 95.85% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein inhibitior | - | 0.5385 | 53.85% |
| P-glycoprotein substrate | + | 0.5383 | 53.83% |
| CYP3A4 substrate | - | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7495 | 74.95% |
| CYP3A4 inhibition | - | 0.9625 | 96.25% |
| CYP2C9 inhibition | - | 0.9248 | 92.48% |
| CYP2C19 inhibition | - | 0.8845 | 88.45% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.8717 | 87.17% |
| CYP2C8 inhibition | - | 0.9763 | 97.63% |
| CYP inhibitory promiscuity | - | 0.9782 | 97.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6790 | 67.90% |
| Eye corrosion | - | 0.9479 | 94.79% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.8698 | 86.98% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5738 | 57.38% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6755 | 67.55% |
| skin sensitisation | - | 0.8955 | 89.55% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6497 | 64.97% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7298 | 72.98% |
| Acute Oral Toxicity (c) | III | 0.7695 | 76.95% |
| Estrogen receptor binding | + | 0.6569 | 65.69% |
| Androgen receptor binding | - | 0.6028 | 60.28% |
| Thyroid receptor binding | + | 0.5219 | 52.19% |
| Glucocorticoid receptor binding | + | 0.6318 | 63.18% |
| Aromatase binding | - | 0.5360 | 53.60% |
| PPAR gamma | + | 0.6087 | 60.87% |
| Honey bee toxicity | - | 0.9070 | 90.70% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.9364 | 93.64% |
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 | 96.45% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.06% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.36% | 99.17% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 92.00% | 96.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.52% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.46% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.04% | 98.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.11% | 96.95% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 88.96% | 96.73% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.56% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.96% | 100.00% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 86.75% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.17% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.59% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.84% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.65% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.37% | 94.33% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.64% | 97.06% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.63% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.46% | 87.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.98% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.70% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.48% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76019898 |
| LOTUS | LTS0167666 |
| wikiData | Q104971893 |