(2S)-2-[[(2S)-5-amino-4-methylidene-2,3-dihydropyrrole-2-carbonyl]amino]-3-methylbutanoic acid
| Internal ID | ee26db58-4fce-47a3-9934-fcf2a2ed9f19 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | (2S)-2-[[(2S)-5-amino-4-methylidene-2,3-dihydropyrrole-2-carbonyl]amino]-3-methylbutanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)O)NC(=O)C1CC(=C)C(=N1)N |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CC(=C)C(=N1)N |
| InChI | InChI=1S/C11H17N3O3/c1-5(2)8(11(16)17)14-10(15)7-4-6(3)9(12)13-7/h5,7-8H,3-4H2,1-2H3,(H2,12,13)(H,14,15)(H,16,17)/t7-,8-/m0/s1 |
| InChI Key | ZUBOMWJCMSHMTA-YUMQZZPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H17N3O3 |
| Molecular Weight | 239.27 g/mol |
| Exact Mass | 239.12699141 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (2S)-2-[[(2S)-5-amino-4-methylidene-2,3-dihydropyrrole-2-carbonyl]amino]-3-methylbutanoic acid |
| CHEMBL1095371 |
| SCHEMBL17866939 |
| DTXSID40470622 |
| 2-imino-3-methylene-5-L-(carboxy-L-valyl)pyrrolidine |
![2D Structure of (2S)-2-[[(2S)-5-amino-4-methylidene-2,3-dihydropyrrole-2-carbonyl]amino]-3-methylbutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2s-5-amino-4-methylidene-23-dihydropyrrole-2-carbonylamino-3-methylbutanoic-acid.jpg "2D Structure of (2S)-2-[[(2S)-5-amino-4-methylidene-2,3-dihydropyrrole-2-carbonyl]amino]-3-methylbutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9367 | 93.67% |
| Caco-2 | - | 0.7359 | 73.59% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5194 | 51.94% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9560 | 95.60% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9413 | 94.13% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8835 | 88.35% |
| P-glycoprotein inhibitior | - | 0.9395 | 93.95% |
| P-glycoprotein substrate | - | 0.6500 | 65.00% |
| CYP3A4 substrate | - | 0.5622 | 56.22% |
| CYP2C9 substrate | + | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.9541 | 95.41% |
| CYP2C9 inhibition | - | 0.8072 | 80.72% |
| CYP2C19 inhibition | - | 0.8151 | 81.51% |
| CYP2D6 inhibition | - | 0.9080 | 90.80% |
| CYP1A2 inhibition | - | 0.8128 | 81.28% |
| CYP2C8 inhibition | - | 0.9522 | 95.22% |
| CYP inhibitory promiscuity | - | 0.9542 | 95.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7043 | 70.43% |
| Carcinogenicity (trinary) | Non-required | 0.6343 | 63.43% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | - | 0.8324 | 83.24% |
| Skin irritation | - | 0.7634 | 76.34% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8065 | 80.65% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.8504 | 85.04% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5635 | 56.35% |
| Acute Oral Toxicity (c) | III | 0.5430 | 54.30% |
| Estrogen receptor binding | - | 0.7302 | 73.02% |
| Androgen receptor binding | - | 0.7383 | 73.83% |
| Thyroid receptor binding | - | 0.5847 | 58.47% |
| Glucocorticoid receptor binding | - | 0.6419 | 64.19% |
| Aromatase binding | - | 0.6869 | 68.69% |
| PPAR gamma | - | 0.7353 | 73.53% |
| Honey bee toxicity | - | 0.9443 | 94.43% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7929 | 79.29% |
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 | 95.90% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.63% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.23% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.47% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.76% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.62% | 91.11% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.47% | 97.06% |
| CHEMBL3308 | P55212 | Caspase-6 | 82.34% | 97.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.83% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.79% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.64% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.30% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11687339 |
| LOTUS | LTS0226353 |
| wikiData | Q77505853 |