(2S)-2-[[5-amino-7-[[(1S)-1-carboxy-2-phenylethyl]amino]-7-oxoheptanoyl]amino]-3-phenylpropanoic acid
| Internal ID | 3925353b-ae6b-4d2d-9f93-f0758ca7271c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[5-amino-7-[[(1S)-1-carboxy-2-phenylethyl]amino]-7-oxoheptanoyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCCC(CC(=O)NC(CC2=CC=CC=C2)C(=O)O)N |
| SMILES (Isomeric) | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CCCC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N |
| InChI | InChI=1S/C25H31N3O6/c26-19(16-23(30)28-21(25(33)34)15-18-10-5-2-6-11-18)12-7-13-22(29)27-20(24(31)32)14-17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16,26H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t19?,20-,21-/m0/s1 |
| InChI Key | YDRFWTMLXCWRLI-AKQSQHNNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H31N3O6 |
| Molecular Weight | 469.50 g/mol |
| Exact Mass | 469.22128572 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| (2S)-2-[[5-amino-7-[[(1S)-1-carboxy-2-phenylethyl]amino]-7-oxoheptanoyl]amino]-3-phenylpropanoic acid |
![2D Structure of (2S)-2-[[5-amino-7-[[(1S)-1-carboxy-2-phenylethyl]amino]-7-oxoheptanoyl]amino]-3-phenylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/18e3ddf0-858e-11ee-95d0-31f40400b6b1.jpg "2D Structure of (2S)-2-[[5-amino-7-[[(1S)-1-carboxy-2-phenylethyl]amino]-7-oxoheptanoyl]amino]-3-phenylpropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6776 | 67.76% |
| Caco-2 | - | 0.8990 | 89.90% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8249 | 82.49% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | + | 0.6348 | 63.48% |
| P-glycoprotein inhibitior | + | 0.6456 | 64.56% |
| P-glycoprotein substrate | - | 0.7665 | 76.65% |
| CYP3A4 substrate | - | 0.5460 | 54.60% |
| CYP2C9 substrate | - | 0.6464 | 64.64% |
| CYP2D6 substrate | - | 0.7267 | 72.67% |
| CYP3A4 inhibition | - | 0.7627 | 76.27% |
| CYP2C9 inhibition | - | 0.9437 | 94.37% |
| CYP2C19 inhibition | - | 0.9531 | 95.31% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | - | 0.9551 | 95.51% |
| CYP2C8 inhibition | - | 0.8451 | 84.51% |
| CYP inhibitory promiscuity | - | 0.9427 | 94.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.7227 | 72.27% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.9700 | 97.00% |
| Skin irritation | - | 0.8775 | 87.75% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7416 | 74.16% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5746 | 57.46% |
| skin sensitisation | - | 0.9401 | 94.01% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7120 | 71.20% |
| Acute Oral Toxicity (c) | III | 0.6075 | 60.75% |
| Estrogen receptor binding | + | 0.6145 | 61.45% |
| Androgen receptor binding | + | 0.5381 | 53.81% |
| Thyroid receptor binding | - | 0.6066 | 60.66% |
| Glucocorticoid receptor binding | - | 0.6068 | 60.68% |
| Aromatase binding | - | 0.5181 | 51.81% |
| PPAR gamma | + | 0.6038 | 60.38% |
| Honey bee toxicity | - | 0.9236 | 92.36% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8925 | 89.25% |
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 | 98.73% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.60% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.43% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.95% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.61% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.70% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.65% | 96.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.97% | 93.04% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.51% | 98.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.97% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.18% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.63% | 97.21% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.31% | 97.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.21% | 94.62% |
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 | 10766722 |
| LOTUS | LTS0141626 |
| wikiData | Q105346992 |