Ala-Ala-Pro-Pro
| Internal ID | 9aa89005-3a19-4130-8e4e-8e3dab5d2a99 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26N4O5/c1-9(17)13(21)18-10(2)14(22)19-7-3-5-11(19)15(23)20-8-4-6-12(20)16(24)25/h9-12H,3-8,17H2,1-2H3,(H,18,21)(H,24,25)/t9-,10-,11-,12-/m0/s1 |
| InChI Key | ZFXQNADNEBRERM-BJDJZHNGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H26N4O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.19031994 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -1.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| AAPP |
| A-A-P-P |
| L-Ala-L-Ala-L-Pro-L-Pro |
| CHEBI:73324 |
| L-alanyl-L-alanyl-L-prolyl-L-proline |
| Q27140437 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7454 | 74.54% |
| Caco-2 | - | 0.6412 | 64.12% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5895 | 58.95% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9478 | 94.78% |
| P-glycoprotein inhibitior | - | 0.8811 | 88.11% |
| P-glycoprotein substrate | - | 0.5750 | 57.50% |
| CYP3A4 substrate | - | 0.5190 | 51.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8222 | 82.22% |
| CYP3A4 inhibition | - | 0.9690 | 96.90% |
| CYP2C9 inhibition | - | 0.9352 | 93.52% |
| CYP2C19 inhibition | - | 0.9035 | 90.35% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | - | 0.9322 | 93.22% |
| CYP2C8 inhibition | - | 0.9706 | 97.06% |
| CYP inhibitory promiscuity | - | 0.9912 | 99.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6246 | 62.46% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | - | 0.7595 | 75.95% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6796 | 67.96% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.8191 | 81.91% |
| skin sensitisation | - | 0.9219 | 92.19% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7442 | 74.42% |
| Acute Oral Toxicity (c) | III | 0.6634 | 66.34% |
| Estrogen receptor binding | - | 0.6055 | 60.55% |
| Androgen receptor binding | + | 0.5406 | 54.06% |
| Thyroid receptor binding | + | 0.5492 | 54.92% |
| Glucocorticoid receptor binding | - | 0.5874 | 58.74% |
| Aromatase binding | - | 0.7233 | 72.33% |
| PPAR gamma | - | 0.7711 | 77.11% |
| Honey bee toxicity | - | 0.9261 | 92.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.3887 | 38.87% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.28% | 83.82% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.09% | 95.58% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.84% | 98.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.82% | 98.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.71% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.09% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.49% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.66% | 90.17% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 90.16% | 98.77% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.93% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.68% | 96.47% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.52% | 96.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.80% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.25% | 95.89% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 86.17% | 97.79% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.61% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.35% | 99.18% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.35% | 95.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.92% | 97.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.55% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.43% | 97.09% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.92% | 95.36% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.73% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.62% | 98.10% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.22% | 80.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.68% | 94.33% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.10% | 97.86% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.75% | 96.38% |
| CHEMBL5028 | O14672 | ADAM10 | 80.60% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.37% | 93.00% |
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compound!
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| PubChem | 71464659 |
| LOTUS | LTS0129870 |
| wikiData | Q27140437 |