[(2S)-2-acetamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
| Internal ID | c188f851-ef61-4ed4-a62d-ca3bb9ecf7cf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | [(2S)-2-acetamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate |
| SMILES (Canonical) | CC(=O)NC(CC1=CC=CC=C1)COC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 |
| SMILES (Isomeric) | CC(=O)N[C@@H](CC1=CC=CC=C1)COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 |
| InChI | InChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31)/t24-,25-/m0/s1 |
| InChI Key | UBQCFEASTTXIKB-DQEYMECFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H28N2O4 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 84.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-acetamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/07/2s-2-acetamido-3-phenylpropyl-2s-2-benzamido-3-phenylpropanoate.jpg "2D Structure of [(2S)-2-acetamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9153 | 91.53% |
| Caco-2 | - | 0.6213 | 62.13% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8407 | 84.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9236 | 92.36% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9836 | 98.36% |
| P-glycoprotein inhibitior | + | 0.7409 | 74.09% |
| P-glycoprotein substrate | - | 0.5736 | 57.36% |
| CYP3A4 substrate | + | 0.5369 | 53.69% |
| CYP2C9 substrate | - | 0.6180 | 61.80% |
| CYP2D6 substrate | - | 0.8472 | 84.72% |
| CYP3A4 inhibition | + | 0.5367 | 53.67% |
| CYP2C9 inhibition | - | 0.6281 | 62.81% |
| CYP2C19 inhibition | - | 0.7750 | 77.50% |
| CYP2D6 inhibition | - | 0.7765 | 77.65% |
| CYP1A2 inhibition | - | 0.8539 | 85.39% |
| CYP2C8 inhibition | - | 0.7884 | 78.84% |
| CYP inhibitory promiscuity | + | 0.6999 | 69.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7120 | 71.20% |
| Carcinogenicity (trinary) | Non-required | 0.6914 | 69.14% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | - | 0.8666 | 86.66% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8725 | 87.25% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5183 | 51.83% |
| skin sensitisation | - | 0.9556 | 95.56% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7295 | 72.95% |
| Acute Oral Toxicity (c) | III | 0.6723 | 67.23% |
| Estrogen receptor binding | + | 0.6477 | 64.77% |
| Androgen receptor binding | + | 0.5240 | 52.40% |
| Thyroid receptor binding | - | 0.5871 | 58.71% |
| Glucocorticoid receptor binding | - | 0.5088 | 50.88% |
| Aromatase binding | - | 0.5101 | 51.01% |
| PPAR gamma | + | 0.5445 | 54.45% |
| Honey bee toxicity | - | 0.8988 | 89.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9678 | 96.78% |
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 | 98.68% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.49% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.80% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.56% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.69% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.64% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.29% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.26% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.76% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.14% | 97.21% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.87% | 89.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.83% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.26% | 98.75% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.20% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46222163 |
| NPASS | NPC4974 |
| ChEMBL | CHEMBL1957989 |