N-fumaryl-L-alanine dimethyl ester
| Internal ID | 64c9413a-2ea1-4692-b942-563c4fd37371 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | methyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H13NO5/c1-6(9(13)15-3)10-7(11)4-5-8(12)14-2/h4-6H,1-3H3,(H,10,11)/b5-4+/t6-/m0/s1 |
| InChI Key | AXLMQGRRCSKYDG-OVCGOVNKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H13NO5 |
| Molecular Weight | 215.20 g/mol |
| Exact Mass | 215.07937252 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| methyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate |
| methyl (E)-4-(((2S)-1-methoxy-1-oxopropan-2-yl)amino)-4-oxobut-2-enoate |
| RefChem:163437 |
| CHEBI:215812 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9319 | 93.19% |
| Caco-2 | - | 0.5626 | 56.26% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6833 | 68.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9532 | 95.32% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9623 | 96.23% |
| P-glycoprotein inhibitior | - | 0.9619 | 96.19% |
| P-glycoprotein substrate | - | 0.9255 | 92.55% |
| CYP3A4 substrate | - | 0.5695 | 56.95% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.9315 | 93.15% |
| CYP2C9 inhibition | - | 0.9115 | 91.15% |
| CYP2C19 inhibition | - | 0.9383 | 93.83% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.8859 | 88.59% |
| CYP2C8 inhibition | - | 0.9799 | 97.99% |
| CYP inhibitory promiscuity | - | 0.9210 | 92.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6192 | 61.92% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.8672 | 86.72% |
| Eye irritation | - | 0.6812 | 68.12% |
| Skin irritation | - | 0.8397 | 83.97% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5235 | 52.35% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.9380 | 93.80% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6557 | 65.57% |
| Acute Oral Toxicity (c) | III | 0.8501 | 85.01% |
| Estrogen receptor binding | - | 0.8103 | 81.03% |
| Androgen receptor binding | - | 0.7593 | 75.93% |
| Thyroid receptor binding | - | 0.8078 | 80.78% |
| Glucocorticoid receptor binding | - | 0.8424 | 84.24% |
| Aromatase binding | - | 0.6525 | 65.25% |
| PPAR gamma | - | 0.8312 | 83.12% |
| Honey bee toxicity | - | 0.7760 | 77.60% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.4442 | 44.42% |
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 | 94.59% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.65% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.23% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.54% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.03% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.71% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.91% | 99.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.58% | 97.47% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.08% | 94.00% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 81.87% | 98.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.39% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684052 |
| LOTUS | LTS0273101 |
| wikiData | Q104920632 |