(2S)-2-amino-5-[[(2R)-2-[[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino]propanoyl]amino]-5-oxopentanoic acid
| Internal ID | 9c388fb7-6208-4bc9-a613-0b4cde973090 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives |
| IUPAC Name | (2S)-2-amino-5-[[(2R)-2-[[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino]propanoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CC(C(=O)NC(=O)CCC(C(=O)O)N)NC1(CN(C1=O)S(=O)(=O)O)OC |
| SMILES (Isomeric) | C[C@H](C(=O)NC(=O)CC[C@@H](C(=O)O)N)N[C@]1(CN(C1=O)S(=O)(=O)O)OC |
| InChI | InChI=1S/C12H20N4O9S/c1-6(9(18)14-8(17)4-3-7(13)10(19)20)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7,15H,3-5,13H2,1-2H3,(H,19,20)(H,14,17,18)(H,22,23,24)/t6-,7+,12-/m1/s1 |
| InChI Key | KCIKJWRMLAZSHN-KEHGIVTQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20N4O9S |
| Molecular Weight | 396.38 g/mol |
| Exact Mass | 396.09509940 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -7.50 |
| Atomic LogP (AlogP) | -3.21 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2S)-2-amino-5-[[(2R)-2-[[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino]propanoyl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fb406ec0-8175-11ee-87b9-d77bdf0ddded.jpg "2D Structure of (2S)-2-amino-5-[[(2R)-2-[[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino]propanoyl]amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9330 | 93.30% |
| Caco-2 | - | 0.8742 | 87.42% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4292 | 42.92% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7985 | 79.85% |
| P-glycoprotein inhibitior | - | 0.8284 | 82.84% |
| P-glycoprotein substrate | - | 0.6229 | 62.29% |
| CYP3A4 substrate | + | 0.5497 | 54.97% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8312 | 83.12% |
| CYP3A4 inhibition | - | 0.9624 | 96.24% |
| CYP2C9 inhibition | - | 0.7794 | 77.94% |
| CYP2C19 inhibition | - | 0.7391 | 73.91% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | - | 0.7795 | 77.95% |
| CYP2C8 inhibition | - | 0.8945 | 89.45% |
| CYP inhibitory promiscuity | - | 0.9895 | 98.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5796 | 57.96% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9911 | 99.11% |
| Skin irritation | - | 0.7616 | 76.16% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6539 | 65.39% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5248 | 52.48% |
| skin sensitisation | - | 0.8316 | 83.16% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7202 | 72.02% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7558 | 75.58% |
| Acute Oral Toxicity (c) | III | 0.5588 | 55.88% |
| Estrogen receptor binding | - | 0.5309 | 53.09% |
| Androgen receptor binding | + | 0.5844 | 58.44% |
| Thyroid receptor binding | + | 0.5370 | 53.70% |
| Glucocorticoid receptor binding | + | 0.5712 | 57.12% |
| Aromatase binding | - | 0.6282 | 62.82% |
| PPAR gamma | - | 0.5892 | 58.92% |
| Honey bee toxicity | - | 0.8935 | 89.35% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.4397 | 43.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.69% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.60% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.83% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.02% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.88% | 91.19% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.02% | 93.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.20% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.96% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.68% | 99.35% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.64% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.74% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.99% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.57% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.40% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.43% | 94.42% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.23% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.15% | 96.03% |
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 | 3060240 |
| LOTUS | LTS0254094 |
| wikiData | Q105138756 |