(2S)-2-[[(2R)-2-[(2-amino-2-oxoethyl)amino]-2-carboxyethyl]amino]butanedioic acid
| Internal ID | bc18a997-c8e3-4094-a68f-9506d8e2f772 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives |
| IUPAC Name | (2S)-2-[[(2R)-2-[(2-amino-2-oxoethyl)amino]-2-carboxyethyl]amino]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/t4-,5+/m0/s1 |
| InChI Key | YRSDOJQPYZOCMY-CRCLSJGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H15N3O7 |
| Molecular Weight | 277.23 g/mol |
| Exact Mass | 277.09099983 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -7.50 |
| Atomic LogP (AlogP) | -2.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(2R)-2-[(2-amino-2-oxoethyl)amino]-2-carboxyethyl]amino]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2r-2-2-amino-2-oxoethylamino-2-carboxyethylaminobutanedioic-acid.jpg "2D Structure of (2S)-2-[[(2R)-2-[(2-amino-2-oxoethyl)amino]-2-carboxyethyl]amino]butanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8343 | 83.43% |
| Caco-2 | - | 0.9523 | 95.23% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5205 | 52.05% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9543 | 95.43% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9872 | 98.72% |
| P-glycoprotein inhibitior | - | 0.9653 | 96.53% |
| P-glycoprotein substrate | - | 0.9137 | 91.37% |
| CYP3A4 substrate | - | 0.6771 | 67.71% |
| CYP2C9 substrate | + | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7648 | 76.48% |
| CYP3A4 inhibition | - | 0.9825 | 98.25% |
| CYP2C9 inhibition | - | 0.9655 | 96.55% |
| CYP2C19 inhibition | - | 0.9590 | 95.90% |
| CYP2D6 inhibition | - | 0.9610 | 96.10% |
| CYP1A2 inhibition | - | 0.9277 | 92.77% |
| CYP2C8 inhibition | - | 0.9735 | 97.35% |
| CYP inhibitory promiscuity | - | 0.9926 | 99.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7138 | 71.38% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.9088 | 90.88% |
| Skin irritation | - | 0.8409 | 84.09% |
| Skin corrosion | - | 0.9787 | 97.87% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8207 | 82.07% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5237 | 52.37% |
| skin sensitisation | - | 0.9377 | 93.77% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5960 | 59.60% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8221 | 82.21% |
| Acute Oral Toxicity (c) | III | 0.6344 | 63.44% |
| Estrogen receptor binding | - | 0.5105 | 51.05% |
| Androgen receptor binding | - | 0.6828 | 68.28% |
| Thyroid receptor binding | - | 0.7200 | 72.00% |
| Glucocorticoid receptor binding | - | 0.4763 | 47.63% |
| Aromatase binding | - | 0.7580 | 75.80% |
| PPAR gamma | - | 0.6419 | 64.19% |
| Honey bee toxicity | - | 0.9185 | 91.85% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.9111 | 91.11% |
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 | 98.60% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.79% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.06% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.44% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.97% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.62% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.67% | 96.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.63% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.49% | 94.45% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.53% | 97.06% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3084018 |
| LOTUS | LTS0043333 |
| wikiData | Q105353038 |