L-Ala-3-[[(E)-4-Amino-1,4-dioxo-2-butenyl]amino]-L-Ala-OH
| Internal ID | d8ff6e27-2086-429b-95a0-7ddf5574dbd5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid |
| SMILES (Canonical) | CC(C(=O)O)NC(=O)C(CNC(=O)C=CC(=O)N)N |
| SMILES (Isomeric) | C[C@@H](C(=O)O)NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)N |
| InChI | InChI=1S/C10H16N4O5/c1-5(10(18)19)14-9(17)6(11)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/b3-2+/t5-,6-/m0/s1 |
| InChI Key | XMSWOFBDXIPAAF-KXQHVCLCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H16N4O5 |
| Molecular Weight | 272.26 g/mol |
| Exact Mass | 272.11206962 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -5.20 |
| Atomic LogP (AlogP) | -2.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| Fumarylcarboxyamido-L-2, 3-diaminopropionyl-L-alanine |
![2D Structure of L-Ala-3-[[(E)-4-Amino-1,4-dioxo-2-butenyl]amino]-L-Ala-OH](https://plantaedb.com/storage/docs/compounds/2023/11/l-ala-3-e-4-amino-14-dioxo-2-butenylamino-l-ala-oh.jpg "2D Structure of L-Ala-3-[[(E)-4-Amino-1,4-dioxo-2-butenyl]amino]-L-Ala-OH")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6257 | 62.57% |
| Caco-2 | - | 0.8046 | 80.46% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5490 | 54.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9607 | 96.07% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9753 | 97.53% |
| P-glycoprotein inhibitior | - | 0.9685 | 96.85% |
| P-glycoprotein substrate | - | 0.6724 | 67.24% |
| CYP3A4 substrate | - | 0.5979 | 59.79% |
| CYP2C9 substrate | - | 0.6156 | 61.56% |
| CYP2D6 substrate | - | 0.8453 | 84.53% |
| CYP3A4 inhibition | - | 0.9481 | 94.81% |
| CYP2C9 inhibition | - | 0.9476 | 94.76% |
| CYP2C19 inhibition | - | 0.9352 | 93.52% |
| CYP2D6 inhibition | - | 0.9664 | 96.64% |
| CYP1A2 inhibition | - | 0.9392 | 93.92% |
| CYP2C8 inhibition | - | 0.9380 | 93.80% |
| CYP inhibitory promiscuity | - | 0.9923 | 99.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.7097 | 70.97% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9895 | 98.95% |
| Skin irritation | - | 0.7943 | 79.43% |
| Skin corrosion | - | 0.9726 | 97.26% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7194 | 71.94% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9202 | 92.02% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7662 | 76.62% |
| Acute Oral Toxicity (c) | III | 0.5626 | 56.26% |
| Estrogen receptor binding | - | 0.8373 | 83.73% |
| Androgen receptor binding | - | 0.7185 | 71.85% |
| Thyroid receptor binding | - | 0.6493 | 64.93% |
| Glucocorticoid receptor binding | + | 0.5775 | 57.75% |
| Aromatase binding | - | 0.7291 | 72.91% |
| PPAR gamma | - | 0.6629 | 66.29% |
| Honey bee toxicity | - | 0.9421 | 94.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.8018 | 80.18% |
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 | 98.96% | 83.82% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 96.77% | 92.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.06% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.05% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.96% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.94% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.87% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.85% | 89.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.10% | 100.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.62% | 97.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.54% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.06% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.35% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.08% | 99.35% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.88% | 97.47% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.55% | 97.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.52% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.16% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.99% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.90% | 97.29% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 80.62% | 96.28% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.38% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91799061 |
| LOTUS | LTS0198755 |
| wikiData | Q75065727 |