N,N'-bis[(s)-1-methoxycarbonylethyl]fumaric diamide
| Internal ID | 2b320823-5a82-417a-bf44-c402767f18e2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate |
| SMILES (Canonical) | CC(C(=O)OC)NC(=O)C=CC(=O)NC(C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H](C(=O)OC)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)OC |
| InChI | InChI=1S/C12H18N2O6/c1-7(11(17)19-3)13-9(15)5-6-10(16)14-8(2)12(18)20-4/h5-8H,1-4H3,(H,13,15)(H,14,16)/b6-5+/t7-,8-/m0/s1 |
| InChI Key | NZYZLYFPFACZFH-JBGJSGBSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H18N2O6 |
| Molecular Weight | 286.28 g/mol |
| Exact Mass | 286.11648630 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -1.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of N,N'-bis[(s)-1-methoxycarbonylethyl]fumaric diamide](https://plantaedb.com/storage/docs/compounds/2023/11/nn-biss-1-methoxycarbonylethylfumaric-diamide.jpg "2D Structure of N,N'-bis[(s)-1-methoxycarbonylethyl]fumaric diamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8509 | 85.09% |
| Caco-2 | - | 0.5593 | 55.93% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7594 | 75.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9600 | 96.00% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8925 | 89.25% |
| P-glycoprotein inhibitior | - | 0.7877 | 78.77% |
| P-glycoprotein substrate | - | 0.9474 | 94.74% |
| CYP3A4 substrate | - | 0.6228 | 62.28% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.8550 | 85.50% |
| CYP2C9 inhibition | - | 0.8908 | 89.08% |
| CYP2C19 inhibition | - | 0.9404 | 94.04% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.9421 | 94.21% |
| CYP2C8 inhibition | - | 0.9897 | 98.97% |
| CYP inhibitory promiscuity | - | 0.9385 | 93.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6292 | 62.92% |
| Carcinogenicity (trinary) | Non-required | 0.6353 | 63.53% |
| Eye corrosion | - | 0.9363 | 93.63% |
| Eye irritation | - | 0.9003 | 90.03% |
| Skin irritation | - | 0.8247 | 82.47% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5657 | 56.57% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.9449 | 94.49% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6467 | 64.67% |
| Acute Oral Toxicity (c) | III | 0.7571 | 75.71% |
| Estrogen receptor binding | - | 0.5681 | 56.81% |
| Androgen receptor binding | - | 0.5455 | 54.55% |
| Thyroid receptor binding | + | 0.5248 | 52.48% |
| Glucocorticoid receptor binding | - | 0.7211 | 72.11% |
| Aromatase binding | - | 0.5232 | 52.32% |
| PPAR gamma | - | 0.6814 | 68.14% |
| Honey bee toxicity | - | 0.7525 | 75.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.4115 | 41.15% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.23% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.00% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.89% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.55% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.24% | 94.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.23% | 97.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.05% | 91.19% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 81.87% | 98.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.66% | 83.82% |
| 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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| There are no matching plants. |
| PubChem | 102252315 |
| LOTUS | LTS0145337 |
| wikiData | Q105188522 |