2-[[4-methyl-2-[(2-methyl-6-oxo-5-propan-2-yl-1H-pyrazine-3-carbonyl)amino]pentanoyl]amino]propanoic acid
| Internal ID | 7901885b-5042-426e-afb9-2bc0572e4260 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[4-methyl-2-[(2-methyl-6-oxo-5-propan-2-yl-1H-pyrazine-3-carbonyl)amino]pentanoyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28N4O5/c1-8(2)7-12(15(23)20-11(6)18(26)27)21-17(25)14-10(5)19-16(24)13(22-14)9(3)4/h8-9,11-12H,7H2,1-6H3,(H,19,24)(H,20,23)(H,21,25)(H,26,27) |
| InChI Key | UWRBCOGQVDTYGV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28N4O5 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.20597001 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[[4-methyl-2-[(2-methyl-6-oxo-5-propan-2-yl-1H-pyrazine-3-carbonyl)amino]pentanoyl]amino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b0fac640-852f-11ee-a00d-01f397e93360.jpg "2D Structure of 2-[[4-methyl-2-[(2-methyl-6-oxo-5-propan-2-yl-1H-pyrazine-3-carbonyl)amino]pentanoyl]amino]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7883 | 78.83% |
| Caco-2 | - | 0.7244 | 72.44% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7081 | 70.81% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | - | 0.6133 | 61.33% |
| P-glycoprotein inhibitior | - | 0.7925 | 79.25% |
| P-glycoprotein substrate | + | 0.5691 | 56.91% |
| CYP3A4 substrate | + | 0.5280 | 52.80% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.9655 | 96.55% |
| CYP2C9 inhibition | - | 0.9334 | 93.34% |
| CYP2C19 inhibition | - | 0.9116 | 91.16% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | - | 0.8339 | 83.39% |
| CYP2C8 inhibition | - | 0.9109 | 91.09% |
| CYP inhibitory promiscuity | - | 0.9828 | 98.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8207 | 82.07% |
| Carcinogenicity (trinary) | Non-required | 0.7343 | 73.43% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9708 | 97.08% |
| Skin irritation | - | 0.8154 | 81.54% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7324 | 73.24% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4720 | 47.20% |
| Acute Oral Toxicity (c) | III | 0.6307 | 63.07% |
| Estrogen receptor binding | - | 0.6942 | 69.42% |
| Androgen receptor binding | - | 0.5551 | 55.51% |
| Thyroid receptor binding | + | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5443 | 54.43% |
| PPAR gamma | - | 0.5806 | 58.06% |
| Honey bee toxicity | - | 0.9131 | 91.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.3658 | 36.58% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.74% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.74% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.06% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.04% | 85.14% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.32% | 92.29% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 89.43% | 85.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.37% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.30% | 99.23% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.86% | 92.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.70% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.19% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.67% | 96.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.52% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.99% | 96.90% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 82.68% | 95.72% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.50% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.29% | 90.71% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.12% | 97.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.98% | 89.63% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.68% | 93.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.22% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162871871 |
| LOTUS | LTS0039237 |
| wikiData | Q104199019 |