(2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylpentanoate
| Internal ID | ee4561dd-f5d5-40b4-bc27-835aeb8f0ece |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylpentanoate |
| SMILES (Canonical) | CCC(C)C(C(=O)[O-])NC(=O)C(CNC(=O)C=CC(=O)N)[NH3+] |
| SMILES (Isomeric) | CCC(C)[C@@H](C(=O)[O-])NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)[NH3+] |
| InChI | InChI=1S/C13H22N4O5/c1-3-7(2)11(13(21)22)17-12(20)8(14)6-16-10(19)5-4-9(15)18/h4-5,7-8,11H,3,6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b5-4+/t7?,8-,11-/m0/s1 |
| InChI Key | WSFQKSIBZODGPB-OFANEYSTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22N4O5 |
| Molecular Weight | 314.34 g/mol |
| Exact Mass | 314.15901982 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -3.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2s-3-e-4-amino-4-oxobut-2-enoylamino-2-azaniumylpropanoylamino-3-methylpentanoate.jpg "2D Structure of (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylpentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7480 | 74.80% |
| Caco-2 | - | 0.7423 | 74.23% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5353 | 53.53% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9154 | 91.54% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9503 | 95.03% |
| P-glycoprotein inhibitior | - | 0.8771 | 87.71% |
| P-glycoprotein substrate | + | 0.5247 | 52.47% |
| CYP3A4 substrate | - | 0.5061 | 50.61% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | - | 0.9558 | 95.58% |
| CYP2C9 inhibition | - | 0.9119 | 91.19% |
| CYP2C19 inhibition | - | 0.8489 | 84.89% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8719 | 87.19% |
| CYP2C8 inhibition | - | 0.8356 | 83.56% |
| CYP inhibitory promiscuity | - | 0.9794 | 97.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6592 | 65.92% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | - | 0.9929 | 99.29% |
| Skin irritation | - | 0.7991 | 79.91% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6374 | 63.74% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6938 | 69.38% |
| Acute Oral Toxicity (c) | III | 0.6311 | 63.11% |
| Estrogen receptor binding | - | 0.7877 | 78.77% |
| Androgen receptor binding | - | 0.6645 | 66.45% |
| Thyroid receptor binding | - | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | - | 0.6611 | 66.11% |
| Aromatase binding | - | 0.6562 | 65.62% |
| PPAR gamma | - | 0.6971 | 69.71% |
| Honey bee toxicity | - | 0.9148 | 91.48% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.4378 | 43.78% |
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 | 99.17% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.11% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.53% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.42% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.77% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.16% | 97.21% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.01% | 95.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.53% | 97.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.32% | 92.86% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 86.21% | 94.36% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.17% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.13% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.47% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.12% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.27% | 89.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.95% | 98.59% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.55% | 93.67% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.43% | 96.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.21% | 91.19% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.97% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86583460 |
| LOTUS | LTS0175336 |
| wikiData | Q77483214 |