(1-Benzamido-2-phenylethyl) 2-benzamido-3-phenylpropanoate
| Internal ID | bf70cc07-6b6d-4310-bde7-3605f6171efc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | (1-benzamido-2-phenylethyl) 2-benzamido-3-phenylpropanoate |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(C(=O)OC(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4 |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC(C(=O)OC(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C31H28N2O4/c34-29(25-17-9-3-10-18-25)32-27(21-23-13-5-1-6-14-23)31(36)37-28(22-24-15-7-2-8-16-24)33-30(35)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2,(H,32,34)(H,33,35) |
| InChI Key | PBIVFLDZTAUHSL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H28N2O4 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 84.50 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9187 | 91.87% |
| Caco-2 | - | 0.5162 | 51.62% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8011 | 80.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9451 | 94.51% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8832 | 88.32% |
| P-glycoprotein inhibitior | + | 0.7787 | 77.87% |
| P-glycoprotein substrate | - | 0.8317 | 83.17% |
| CYP3A4 substrate | - | 0.5060 | 50.60% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.8174 | 81.74% |
| CYP3A4 inhibition | - | 0.8189 | 81.89% |
| CYP2C9 inhibition | - | 0.7879 | 78.79% |
| CYP2C19 inhibition | - | 0.8627 | 86.27% |
| CYP2D6 inhibition | - | 0.8511 | 85.11% |
| CYP1A2 inhibition | - | 0.8191 | 81.91% |
| CYP2C8 inhibition | - | 0.7285 | 72.85% |
| CYP inhibitory promiscuity | + | 0.5230 | 52.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6511 | 65.11% |
| Carcinogenicity (trinary) | Non-required | 0.6744 | 67.44% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | - | 0.8792 | 87.92% |
| Skin corrosion | - | 0.9814 | 98.14% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8931 | 89.31% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9590 | 95.90% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | III | 0.6477 | 64.77% |
| Estrogen receptor binding | + | 0.6827 | 68.27% |
| Androgen receptor binding | + | 0.7193 | 71.93% |
| Thyroid receptor binding | - | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | - | 0.6908 | 69.08% |
| Aromatase binding | - | 0.6196 | 61.96% |
| PPAR gamma | + | 0.5441 | 54.41% |
| Honey bee toxicity | - | 0.8630 | 86.30% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8267 | 82.67% |
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 | 98.48% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.16% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.10% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.36% | 89.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.21% | 99.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.70% | 96.67% |
| CHEMBL240 | Q12809 | HERG | 88.13% | 89.76% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 86.60% | 87.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.30% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.09% | 94.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.04% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.34% | 98.75% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.87% | 98.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.72% | 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 | 162945122 |
| LOTUS | LTS0164743 |
| wikiData | Q105205219 |