(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(6-aminopurin-9-yl)butanoic Acid
| Internal ID | a154bb04-d4a2-4db9-9611-6bea8b3f8104 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(6-aminopurin-9-yl)butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H17N7O3/c1-6(13)11(20)18-7(12(21)22)2-3-19-5-17-8-9(14)15-4-16-10(8)19/h4-7H,2-3,13H2,1H3,(H,18,20)(H,21,22)(H2,14,15,16)/t6-,7+/m1/s1 |
| InChI Key | CXQBUSHAZPWJIG-RQJHMYQMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H17N7O3 |
| Molecular Weight | 307.31 g/mol |
| Exact Mass | 307.13928743 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | -3.60 |
| Atomic LogP (AlogP) | -1.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEBI:200711 |
| (2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(6-aminopurin-9-yl)butanoic Acid |
![2D Structure of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(6-aminopurin-9-yl)butanoic Acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2r-2-aminopropanoylamino-4-6-aminopurin-9-ylbutanoic-acid.jpg "2D Structure of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(6-aminopurin-9-yl)butanoic Acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8370 | 83.70% |
| Caco-2 | - | 0.8794 | 87.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4379 | 43.79% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9422 | 94.22% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | - | 0.9211 | 92.11% |
| P-glycoprotein inhibitior | - | 0.9303 | 93.03% |
| P-glycoprotein substrate | - | 0.5565 | 55.65% |
| CYP3A4 substrate | - | 0.5878 | 58.78% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8545 | 85.45% |
| CYP3A4 inhibition | - | 0.8478 | 84.78% |
| CYP2C9 inhibition | - | 0.9092 | 90.92% |
| CYP2C19 inhibition | - | 0.9039 | 90.39% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.9139 | 91.39% |
| CYP2C8 inhibition | - | 0.9412 | 94.12% |
| CYP inhibitory promiscuity | - | 0.9172 | 91.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6708 | 67.08% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9875 | 98.75% |
| Skin irritation | - | 0.7881 | 78.81% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6816 | 68.16% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | - | 0.9024 | 90.24% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5623 | 56.23% |
| Acute Oral Toxicity (c) | III | 0.5676 | 56.76% |
| Estrogen receptor binding | - | 0.6159 | 61.59% |
| Androgen receptor binding | + | 0.6477 | 64.77% |
| Thyroid receptor binding | + | 0.6024 | 60.24% |
| Glucocorticoid receptor binding | - | 0.5733 | 57.33% |
| Aromatase binding | - | 0.5902 | 59.02% |
| PPAR gamma | - | 0.6649 | 66.49% |
| Honey bee toxicity | - | 0.9593 | 95.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.6649 | 66.49% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.13% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.42% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.98% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.93% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.15% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.40% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.64% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.37% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.00% | 96.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.87% | 97.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.48% | 94.42% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.32% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.69% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.22% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.11% | 98.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.80% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.76% | 99.23% |
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 | 10494925 |
| LOTUS | LTS0176264 |
| wikiData | Q77279784 |