2-[(2-acetamido-3-methylbutanoyl)-methylamino]-N-[2-(1H-indol-3-yl)ethenyl]-4-methylpentanamide
| Internal ID | e2159e76-da3a-436c-87ad-becee7b20344 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | 2-[(2-acetamido-3-methylbutanoyl)-methylamino]-N-[2-(1H-indol-3-yl)ethenyl]-4-methylpentanamide |
| SMILES (Canonical) | CC(C)CC(C(=O)NC=CC1=CNC2=CC=CC=C21)N(C)C(=O)C(C(C)C)NC(=O)C |
| SMILES (Isomeric) | CC(C)CC(C(=O)NC=CC1=CNC2=CC=CC=C21)N(C)C(=O)C(C(C)C)NC(=O)C |
| InChI | InChI=1S/C24H34N4O3/c1-15(2)13-21(28(6)24(31)22(16(3)4)27-17(5)29)23(30)25-12-11-18-14-26-20-10-8-7-9-19(18)20/h7-12,14-16,21-22,26H,13H2,1-6H3,(H,25,30)(H,27,29) |
| InChI Key | IODNETMCEHQSGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34N4O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.26309096 g/mol |
| Topological Polar Surface Area (TPSA) | 94.30 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(2-acetamido-3-methylbutanoyl)-methylamino]-N-[2-(1H-indol-3-yl)ethenyl]-4-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-acetamido-3-methylbutanoyl-methylamino-n-2-1h-indol-3-ylethenyl-4-methylpentanamide.jpg "2D Structure of 2-[(2-acetamido-3-methylbutanoyl)-methylamino]-N-[2-(1H-indol-3-yl)ethenyl]-4-methylpentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.6553 | 65.53% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5483 | 54.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8500 | 85.00% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8467 | 84.67% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9367 | 93.67% |
| P-glycoprotein inhibitior | + | 0.6386 | 63.86% |
| P-glycoprotein substrate | + | 0.7739 | 77.39% |
| CYP3A4 substrate | + | 0.6688 | 66.88% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | - | 0.6596 | 65.96% |
| CYP2C9 inhibition | - | 0.8337 | 83.37% |
| CYP2C19 inhibition | - | 0.6026 | 60.26% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.6376 | 63.76% |
| CYP2C8 inhibition | - | 0.7093 | 70.93% |
| CYP inhibitory promiscuity | - | 0.6142 | 61.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6493 | 64.93% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9855 | 98.55% |
| Skin irritation | - | 0.7748 | 77.48% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8588 | 85.88% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8831 | 88.31% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8337 | 83.37% |
| Nephrotoxicity | - | 0.6692 | 66.92% |
| Acute Oral Toxicity (c) | III | 0.6080 | 60.80% |
| Estrogen receptor binding | + | 0.5584 | 55.84% |
| Androgen receptor binding | + | 0.5462 | 54.62% |
| Thyroid receptor binding | + | 0.6581 | 65.81% |
| Glucocorticoid receptor binding | + | 0.5698 | 56.98% |
| Aromatase binding | - | 0.5839 | 58.39% |
| PPAR gamma | - | 0.5050 | 50.50% |
| Honey bee toxicity | - | 0.8585 | 85.85% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8907 | 89.07% |
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 | 99.39% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.00% | 96.61% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 97.52% | 83.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.01% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.55% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.18% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.50% | 96.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.15% | 88.56% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 87.53% | 97.56% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 86.88% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.44% | 97.50% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.44% | 97.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.02% | 98.59% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.87% | 93.67% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.85% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.34% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.99% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.25% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.01% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.31% | 100.00% |
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 | 75237344 |
| LOTUS | LTS0104443 |
| wikiData | Q104168964 |