4-Carbamoyl-2-acetamidobutanoic acid
| Internal ID | 5a75c982-cc7b-494f-8657-bcad9e4f355d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives |
| IUPAC Name | 2-acetamido-5-amino-5-oxopentanoic acid |
| SMILES (Canonical) | CC(=O)NC(CCC(=O)N)C(=O)O |
| SMILES (Isomeric) | CC(=O)NC(CCC(=O)N)C(=O)O |
| InChI | InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13) |
| InChI Key | KSMRODHGGIIXDV-UHFFFAOYSA-N |
| Popularity | 114 references in papers |
| Molecular Formula | C7H12N2O4 |
| Molecular Weight | 188.18 g/mol |
| Exact Mass | 188.07970687 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Acetylglutamine |
| N(2)-acetylglutamine |
| 5817-09-4 |
| N(sup2)-Acetyl-L-glutamine |
| 2-acetamido-5-amino-5-oxopentanoic acid |
| CHEBI:73685 |
| alpha-N-Acetyl-L-glutamine |
| Glutamine, N2-acetyl-, L- (8CI) |
| Glutamine, N-acetyl- |
| alpha-N-Acetyl-L-glutamine;N2-Acetylglutamine |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6079 | 60.79% |
| Caco-2 | - | 0.9537 | 95.37% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6926 | 69.26% |
| OATP2B1 inhibitior | - | 0.8418 | 84.18% |
| OATP1B1 inhibitior | + | 0.9537 | 95.37% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | - | 0.9814 | 98.14% |
| P-glycoprotein inhibitior | - | 0.9876 | 98.76% |
| P-glycoprotein substrate | - | 0.8146 | 81.46% |
| CYP3A4 substrate | - | 0.6299 | 62.99% |
| CYP2C9 substrate | + | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8774 | 87.74% |
| CYP3A4 inhibition | - | 0.9177 | 91.77% |
| CYP2C9 inhibition | - | 0.9651 | 96.51% |
| CYP2C19 inhibition | - | 0.9716 | 97.16% |
| CYP2D6 inhibition | - | 0.9651 | 96.51% |
| CYP1A2 inhibition | - | 0.9212 | 92.12% |
| CYP2C8 inhibition | - | 0.9962 | 99.62% |
| CYP inhibitory promiscuity | - | 0.9931 | 99.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6641 | 66.41% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9430 | 94.30% |
| Skin irritation | - | 0.8851 | 88.51% |
| Skin corrosion | - | 0.7591 | 75.91% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7735 | 77.35% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.9633 | 96.33% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6010 | 60.10% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4616 | 46.16% |
| Acute Oral Toxicity (c) | IV | 0.6404 | 64.04% |
| Estrogen receptor binding | - | 0.9249 | 92.49% |
| Androgen receptor binding | - | 0.8938 | 89.38% |
| Thyroid receptor binding | - | 0.8707 | 87.07% |
| Glucocorticoid receptor binding | - | 0.8660 | 86.60% |
| Aromatase binding | - | 0.8244 | 82.44% |
| PPAR gamma | - | 0.6667 | 66.67% |
| Honey bee toxicity | - | 0.9547 | 95.47% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.8978 | 89.78% |
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 | 98.21% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.13% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.07% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.98% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.57% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.13% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.04% | 91.19% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.23% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.48% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.22% | 92.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.20% | 95.50% |
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 | 25561 |
| LOTUS | LTS0054802 |
| wikiData | Q4673064 |