(2R)-2-amino-4-(carboxymethylamino)-4-oxobutanoic acid
| Internal ID | 99f513a2-6c44-4eef-8152-30e3ffd75f04 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2R)-2-amino-4-(carboxymethylamino)-4-oxobutanoic acid |
| SMILES (Canonical) | C(C(C(=O)O)N)C(=O)NCC(=O)O |
| SMILES (Isomeric) | C([C@H](C(=O)O)N)C(=O)NCC(=O)O |
| InChI | InChI=1S/C6H10N2O5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m1/s1 |
| InChI Key | ZTEDWFWBGPKUOD-GSVOUGTGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H10N2O5 |
| Molecular Weight | 190.15 g/mol |
| Exact Mass | 190.05897142 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -2.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6483 | 64.83% |
| Caco-2 | - | 0.9707 | 97.07% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6489 | 64.89% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9618 | 96.18% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9880 | 98.80% |
| P-glycoprotein inhibitior | - | 0.9870 | 98.70% |
| P-glycoprotein substrate | - | 0.9679 | 96.79% |
| CYP3A4 substrate | - | 0.7379 | 73.79% |
| CYP2C9 substrate | - | 0.6329 | 63.29% |
| CYP2D6 substrate | - | 0.7783 | 77.83% |
| CYP3A4 inhibition | - | 0.9673 | 96.73% |
| CYP2C9 inhibition | - | 0.9684 | 96.84% |
| CYP2C19 inhibition | - | 0.9593 | 95.93% |
| CYP2D6 inhibition | - | 0.9638 | 96.38% |
| CYP1A2 inhibition | - | 0.9393 | 93.93% |
| CYP2C8 inhibition | - | 0.9747 | 97.47% |
| CYP inhibitory promiscuity | - | 0.9939 | 99.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7170 | 71.70% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | - | 0.8787 | 87.87% |
| Skin corrosion | - | 0.9896 | 98.96% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8085 | 80.85% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9437 | 94.37% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7849 | 78.49% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7906 | 79.06% |
| Acute Oral Toxicity (c) | III | 0.5106 | 51.06% |
| Estrogen receptor binding | - | 0.9461 | 94.61% |
| Androgen receptor binding | - | 0.8150 | 81.50% |
| Thyroid receptor binding | - | 0.9026 | 90.26% |
| Glucocorticoid receptor binding | - | 0.8293 | 82.93% |
| Aromatase binding | - | 0.9184 | 91.84% |
| PPAR gamma | - | 0.7507 | 75.07% |
| Honey bee toxicity | - | 0.9620 | 96.20% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.8950 | 89.50% |
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 | 94.30% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.38% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.38% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.08% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.09% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.22% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.49% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.03% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.83% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.63% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.14% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.83% | 89.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.11% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14284575 |
| LOTUS | LTS0117559 |
| wikiData | Q105382886 |