N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]dec-9-enamide
| Internal ID | 9f2a4441-a684-442f-b607-c5aac3699737 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]dec-9-enamide |
| SMILES (Canonical) | CN(C(CC1=CC=CC=C1)C(=O)NC2CCCCNC2=O)C(=O)CCCCCCCC=C |
| SMILES (Isomeric) | CN([C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CCCCNC2=O)C(=O)CCCCCCCC=C |
| InChI | InChI=1S/C26H39N3O3/c1-3-4-5-6-7-8-12-18-24(30)29(2)23(20-21-15-10-9-11-16-21)26(32)28-22-17-13-14-19-27-25(22)31/h3,9-11,15-16,22-23H,1,4-8,12-14,17-20H2,2H3,(H,27,31)(H,28,32)/t22-,23-/m0/s1 |
| InChI Key | UNVIKJZRLTXMOH-GOTSBHOMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H39N3O3 |
| Molecular Weight | 441.60 g/mol |
| Exact Mass | 441.29914211 g/mol |
| Topological Polar Surface Area (TPSA) | 78.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]dec-9-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-methyl-n-2s-1-oxo-1-3s-2-oxoazepan-3-ylamino-3-phenylpropan-2-yldec-9-enamide.jpg "2D Structure of N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]dec-9-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7892 | 78.92% |
| Caco-2 | - | 0.8595 | 85.95% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5641 | 56.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8254 | 82.54% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8736 | 87.36% |
| P-glycoprotein inhibitior | + | 0.7360 | 73.60% |
| P-glycoprotein substrate | + | 0.6264 | 62.64% |
| CYP3A4 substrate | + | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 0.7799 | 77.99% |
| CYP2D6 substrate | - | 0.8079 | 80.79% |
| CYP3A4 inhibition | + | 0.6044 | 60.44% |
| CYP2C9 inhibition | - | 0.8022 | 80.22% |
| CYP2C19 inhibition | - | 0.7401 | 74.01% |
| CYP2D6 inhibition | - | 0.8992 | 89.92% |
| CYP1A2 inhibition | - | 0.9537 | 95.37% |
| CYP2C8 inhibition | - | 0.6775 | 67.75% |
| CYP inhibitory promiscuity | - | 0.9769 | 97.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6839 | 68.39% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9816 | 98.16% |
| Skin irritation | - | 0.7535 | 75.35% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8354 | 83.54% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8892 | 88.92% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6705 | 67.05% |
| Acute Oral Toxicity (c) | III | 0.6869 | 68.69% |
| Estrogen receptor binding | - | 0.5156 | 51.56% |
| Androgen receptor binding | + | 0.5255 | 52.55% |
| Thyroid receptor binding | - | 0.6866 | 68.66% |
| Glucocorticoid receptor binding | + | 0.5827 | 58.27% |
| Aromatase binding | - | 0.6579 | 65.79% |
| PPAR gamma | + | 0.5485 | 54.85% |
| Honey bee toxicity | - | 0.8717 | 87.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8087 | 80.87% |
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 | 99.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.81% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.18% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.41% | 90.17% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.53% | 98.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.83% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.73% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.20% | 93.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.01% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.39% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.04% | 89.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.94% | 95.89% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.20% | 98.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.11% | 92.97% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.69% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.40% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.27% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.22% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.86% | 98.33% |
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 | 24854116 |
| LOTUS | LTS0096282 |
| wikiData | Q105276151 |