3-Phenyllactyl-phenylalanyl-lysyl-alaninamide
| Internal ID | 9bfab923-1106-4b88-b9db-aba208172613 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide |
| SMILES (Canonical) | CC(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)O |
| SMILES (Isomeric) | C[C@@H](C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)O |
| InChI | InChI=1S/C27H37N5O5/c1-18(24(29)34)30-25(35)21(14-8-9-15-28)31-26(36)22(16-19-10-4-2-5-11-19)32-27(37)23(33)17-20-12-6-3-7-13-20/h2-7,10-13,18,21-23,33H,8-9,14-17,28H2,1H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t18-,21-,22-,23-/m0/s1 |
| InChI Key | XPSMGYNORQJNOF-QGQQZZQASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H37N5O5 |
| Molecular Weight | 511.60 g/mol |
| Exact Mass | 511.27946930 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -0.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 15 |
| 137350-94-8 |
| (2S)-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide |
| Antho-kaamide |
| DTXSID30929770 |
| L-3-Phenyllactyl-phe-lys-ala-NH2 |
| L-Alaninamide, N-(2-hydroxy-1-oxo-3-phenylpropyl)-L-phenylalanyl-L-lysyl-, (S)- |
| 6-Amino-2-({2-[(1,2-dihydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-N-(1-hydroxy-1-iminopropan-2-yl)hexanimidic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6599 | 65.99% |
| Caco-2 | - | 0.8927 | 89.27% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7557 | 75.57% |
| OATP2B1 inhibitior | - | 0.5783 | 57.83% |
| OATP1B1 inhibitior | + | 0.9460 | 94.60% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7334 | 73.34% |
| P-glycoprotein inhibitior | + | 0.7038 | 70.38% |
| P-glycoprotein substrate | + | 0.8700 | 87.00% |
| CYP3A4 substrate | + | 0.5240 | 52.40% |
| CYP2C9 substrate | - | 0.8184 | 81.84% |
| CYP2D6 substrate | - | 0.7158 | 71.58% |
| CYP3A4 inhibition | - | 0.5575 | 55.75% |
| CYP2C9 inhibition | - | 0.9067 | 90.67% |
| CYP2C19 inhibition | - | 0.8021 | 80.21% |
| CYP2D6 inhibition | - | 0.8661 | 86.61% |
| CYP1A2 inhibition | - | 0.9734 | 97.34% |
| CYP2C8 inhibition | - | 0.8868 | 88.68% |
| CYP inhibitory promiscuity | - | 0.9210 | 92.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7511 | 75.11% |
| Carcinogenicity (trinary) | Non-required | 0.7400 | 74.00% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9697 | 96.97% |
| Skin irritation | - | 0.8344 | 83.44% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3858 | 38.58% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6590 | 65.90% |
| skin sensitisation | - | 0.9331 | 93.31% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7040 | 70.40% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6058 | 60.58% |
| Acute Oral Toxicity (c) | III | 0.7301 | 73.01% |
| Estrogen receptor binding | + | 0.6036 | 60.36% |
| Androgen receptor binding | + | 0.6676 | 66.76% |
| Thyroid receptor binding | - | 0.5231 | 52.31% |
| Glucocorticoid receptor binding | + | 0.5686 | 56.86% |
| Aromatase binding | - | 0.5471 | 54.71% |
| PPAR gamma | + | 0.7394 | 73.94% |
| Honey bee toxicity | - | 0.9394 | 93.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.6313 | 63.13% |
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 | 99.34% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.76% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.54% | 90.20% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.34% | 96.61% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.23% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.37% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.10% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.04% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.83% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.47% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.45% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.46% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.16% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.44% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.83% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.95% | 93.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.55% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.97% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.82% | 94.73% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.29% | 98.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132052 |
| LOTUS | LTS0104103 |
| wikiData | Q82904863 |