(2-Benzamido-3-methylbutyl) 2-benzamido-3-methylpentanoate
| Internal ID | c7468ca0-a049-4992-9c24-85d10b97e8ae |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives |
| IUPAC Name | (2-benzamido-3-methylbutyl) 2-benzamido-3-methylpentanoate |
| SMILES (Canonical) | CCC(C)C(C(=O)OCC(C(C)C)NC(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2 |
| SMILES (Isomeric) | CCC(C)C(C(=O)OCC(C(C)C)NC(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2 |
| InChI | InChI=1S/C25H32N2O4/c1-5-18(4)22(27-24(29)20-14-10-7-11-15-20)25(30)31-16-21(17(2)3)26-23(28)19-12-8-6-9-13-19/h6-15,17-18,21-22H,5,16H2,1-4H3,(H,26,28)(H,27,29) |
| InChI Key | YYJRAGPDSYXARF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32N2O4 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.23620751 g/mol |
| Topological Polar Surface Area (TPSA) | 84.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.5311 | 53.11% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7652 | 76.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9001 | 90.01% |
| OATP1B3 inhibitior | + | 0.9171 | 91.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9218 | 92.18% |
| P-glycoprotein inhibitior | + | 0.6914 | 69.14% |
| P-glycoprotein substrate | - | 0.7720 | 77.20% |
| CYP3A4 substrate | - | 0.5587 | 55.87% |
| CYP2C9 substrate | - | 0.7739 | 77.39% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | + | 0.7736 | 77.36% |
| CYP2C9 inhibition | - | 0.6774 | 67.74% |
| CYP2C19 inhibition | + | 0.7433 | 74.33% |
| CYP2D6 inhibition | - | 0.7837 | 78.37% |
| CYP1A2 inhibition | - | 0.7208 | 72.08% |
| CYP2C8 inhibition | - | 0.8616 | 86.16% |
| CYP inhibitory promiscuity | + | 0.7194 | 71.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7020 | 70.20% |
| Carcinogenicity (trinary) | Non-required | 0.6669 | 66.69% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9747 | 97.47% |
| Skin irritation | - | 0.8625 | 86.25% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8857 | 88.57% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9279 | 92.79% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5497 | 54.97% |
| Acute Oral Toxicity (c) | III | 0.6528 | 65.28% |
| Estrogen receptor binding | + | 0.5500 | 55.00% |
| Androgen receptor binding | - | 0.5437 | 54.37% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5534 | 55.34% |
| PPAR gamma | + | 0.5185 | 51.85% |
| Honey bee toxicity | - | 0.9518 | 95.18% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.30% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.22% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.90% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.86% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.11% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.85% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.02% | 96.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.28% | 89.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.18% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.87% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.68% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.97% | 94.73% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.56% | 96.67% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.36% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73824230 |
| LOTUS | LTS0128329 |
| wikiData | Q104202193 |