2-[[2-[(2-ethyl-6-oxo-5-propan-2-yl-1H-pyrazine-3-carbonyl)amino]-4-methylpentanoyl]amino]propanoic acid
| Internal ID | d49c16ac-37c3-4593-a131-02dfe261889c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[(2-ethyl-6-oxo-5-propan-2-yl-1H-pyrazine-3-carbonyl)amino]-4-methylpentanoyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30N4O5/c1-7-12-15(23-14(10(4)5)17(25)21-12)18(26)22-13(8-9(2)3)16(24)20-11(6)19(27)28/h9-11,13H,7-8H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)(H,27,28) |
| InChI Key | XNVDHFYDNXAOFB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30N4O5 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.22162007 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[[2-[(2-ethyl-6-oxo-5-propan-2-yl-1H-pyrazine-3-carbonyl)amino]-4-methylpentanoyl]amino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a36601a0-8593-11ee-b899-1daf9dfb8ce6.jpg "2D Structure of 2-[[2-[(2-ethyl-6-oxo-5-propan-2-yl-1H-pyrazine-3-carbonyl)amino]-4-methylpentanoyl]amino]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7716 | 77.16% |
| Caco-2 | - | 0.7119 | 71.19% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7005 | 70.05% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | - | 0.5083 | 50.83% |
| P-glycoprotein inhibitior | - | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.5763 | 57.63% |
| CYP3A4 substrate | + | 0.5164 | 51.64% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.9505 | 95.05% |
| CYP2C9 inhibition | - | 0.9081 | 90.81% |
| CYP2C19 inhibition | - | 0.8795 | 87.95% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.8059 | 80.59% |
| CYP2C8 inhibition | - | 0.8884 | 88.84% |
| CYP inhibitory promiscuity | - | 0.9697 | 96.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8207 | 82.07% |
| Carcinogenicity (trinary) | Non-required | 0.7186 | 71.86% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9666 | 96.66% |
| Skin irritation | - | 0.8123 | 81.23% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7717 | 77.17% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.8641 | 86.41% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6226 | 62.26% |
| Estrogen receptor binding | - | 0.5683 | 56.83% |
| Androgen receptor binding | - | 0.5072 | 50.72% |
| Thyroid receptor binding | + | 0.6281 | 62.81% |
| Glucocorticoid receptor binding | + | 0.6454 | 64.54% |
| Aromatase binding | - | 0.5133 | 51.33% |
| PPAR gamma | - | 0.4895 | 48.95% |
| Honey bee toxicity | - | 0.9032 | 90.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.7391 | 73.91% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.71% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.36% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.92% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.30% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.08% | 89.63% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.95% | 93.67% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.48% | 92.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.86% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.99% | 99.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.92% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.99% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.91% | 99.17% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 83.59% | 85.40% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.40% | 89.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.29% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.29% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.00% | 94.45% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 81.45% | 92.80% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.21% | 97.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.29% | 97.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.20% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.12% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162894854 |
| LOTUS | LTS0105342 |
| wikiData | Q104201175 |