(2S)-2-[(2S)-2-aminopropanamido]-3-{[(2R,3R)-3-carbamoyloxiran-2-yl]formamido}propanoic acid
| Internal ID | 496e0a7a-131f-48e4-8a35-5d2df72c6c39 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R,3R)-3-carbamoyloxirane-2-carbonyl]amino]propanoic acid |
| SMILES (Canonical) | CC(C(=O)NC(CNC(=O)C1C(O1)C(=O)N)C(=O)O)N |
| SMILES (Isomeric) | C[C@@H](C(=O)N[C@@H](CNC(=O)[C@H]1[C@@H](O1)C(=O)N)C(=O)O)N |
| InChI | InChI=1S/C10H16N4O6/c1-3(11)8(16)14-4(10(18)19)2-13-9(17)6-5(20-6)7(12)15/h3-6H,2,11H2,1H3,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t3-,4-,5+,6+/m0/s1 |
| InChI Key | QZCAFCAHKABCMV-UNTFVMJOSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H16N4O6 |
| Molecular Weight | 288.26 g/mol |
| Exact Mass | 288.10698424 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -5.60 |
| Atomic LogP (AlogP) | -3.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| L-Alanine, L-alanyl-3-[[[(2R,3R)-3-(aminocarbonyl)oxiranyl]carbonyl]amino]- (9CI) |
| (2S)-2-[(2S)-2-aminopropanamido]-3-{[(2R,3R)-3-carbamoyloxiran-2-yl]formamido}propanoic acid |
![2D Structure of (2S)-2-[(2S)-2-aminopropanamido]-3-{[(2R,3R)-3-carbamoyloxiran-2-yl]formamido}propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2s-2-aminopropanamido-3-2r3r-3-carbamoyloxiran-2-ylformamidopropanoic-acid.jpg "2D Structure of (2S)-2-[(2S)-2-aminopropanamido]-3-{[(2R,3R)-3-carbamoyloxiran-2-yl]formamido}propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6503 | 65.03% |
| Caco-2 | - | 0.9379 | 93.79% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4336 | 43.36% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9839 | 98.39% |
| P-glycoprotein inhibitior | - | 0.9313 | 93.13% |
| P-glycoprotein substrate | - | 0.7333 | 73.33% |
| CYP3A4 substrate | - | 0.5575 | 55.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | - | 0.9581 | 95.81% |
| CYP2C9 inhibition | - | 0.9375 | 93.75% |
| CYP2C19 inhibition | - | 0.9137 | 91.37% |
| CYP2D6 inhibition | - | 0.9477 | 94.77% |
| CYP1A2 inhibition | - | 0.9072 | 90.72% |
| CYP2C8 inhibition | - | 0.9621 | 96.21% |
| CYP inhibitory promiscuity | - | 0.9893 | 98.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6911 | 69.11% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9803 | 98.03% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.7547 | 75.47% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6086 | 60.86% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5806 | 58.06% |
| skin sensitisation | - | 0.8929 | 89.29% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5338 | 53.38% |
| Estrogen receptor binding | - | 0.7451 | 74.51% |
| Androgen receptor binding | - | 0.6096 | 60.96% |
| Thyroid receptor binding | - | 0.5218 | 52.18% |
| Glucocorticoid receptor binding | + | 0.6341 | 63.41% |
| Aromatase binding | - | 0.6979 | 69.79% |
| PPAR gamma | - | 0.7318 | 73.18% |
| Honey bee toxicity | - | 0.9436 | 94.36% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.9611 | 96.11% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.61% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.22% | 90.17% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 88.66% | 92.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.53% | 93.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.27% | 95.58% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.36% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.20% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.07% | 92.29% |
| CHEMBL3308 | P55212 | Caspase-6 | 85.65% | 97.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.65% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.88% | 96.95% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.77% | 97.06% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.69% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.10% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.27% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 83.07% | 97.50% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.06% | 83.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.00% | 97.21% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.84% | 89.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.47% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.20% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.18% | 98.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.49% | 94.33% |
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 | 11140749 |
| LOTUS | LTS0146926 |
| wikiData | Q105231708 |