(3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid
| Internal ID | 9edcb9a8-0150-4c56-a384-c888fa1e9216 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid |
| SMILES (Canonical) | CC(C(C(=O)O)NC(=O)C(CC(=O)N)N)NC(CC1=CN=CN1)C(=O)O |
| SMILES (Isomeric) | C[C@H](C(C(=O)O)NC(=O)[C@H](CC(=O)N)N)N[C@@H](CC1=CN=CN1)C(=O)O |
| InChI | InChI=1S/C14H22N6O6/c1-6(19-9(13(23)24)2-7-4-17-5-18-7)11(14(25)26)20-12(22)8(15)3-10(16)21/h4-6,8-9,11,19H,2-3,15H2,1H3,(H2,16,21)(H,17,18)(H,20,22)(H,23,24)(H,25,26)/t6-,8+,9+,11?/m1/s1 |
| InChI Key | SJMNSEOOTVHHOW-ZKVIKRRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22N6O6 |
| Molecular Weight | 370.36 g/mol |
| Exact Mass | 370.16008244 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -7.70 |
| Atomic LogP (AlogP) | -2.84 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8c92a450-873d-11ee-85ee-eb88d789bd1a.jpg "2D Structure of (3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6868 | 68.68% |
| Caco-2 | - | 0.9041 | 90.41% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5509 | 55.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8021 | 80.21% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9809 | 98.09% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8137 | 81.37% |
| P-glycoprotein inhibitior | - | 0.8758 | 87.58% |
| P-glycoprotein substrate | - | 0.5560 | 55.60% |
| CYP3A4 substrate | - | 0.5070 | 50.70% |
| CYP2C9 substrate | - | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | - | 0.9661 | 96.61% |
| CYP2C9 inhibition | - | 0.9558 | 95.58% |
| CYP2C19 inhibition | - | 0.9577 | 95.77% |
| CYP2D6 inhibition | - | 0.9547 | 95.47% |
| CYP1A2 inhibition | - | 0.9538 | 95.38% |
| CYP2C8 inhibition | - | 0.6914 | 69.14% |
| CYP inhibitory promiscuity | - | 0.9848 | 98.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8007 | 80.07% |
| Carcinogenicity (trinary) | Non-required | 0.6415 | 64.15% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9932 | 99.32% |
| Skin irritation | - | 0.8168 | 81.68% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7286 | 72.86% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5377 | 53.77% |
| skin sensitisation | - | 0.9107 | 91.07% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6178 | 61.78% |
| Acute Oral Toxicity (c) | III | 0.6255 | 62.55% |
| Estrogen receptor binding | - | 0.6999 | 69.99% |
| Androgen receptor binding | - | 0.5711 | 57.11% |
| Thyroid receptor binding | - | 0.6189 | 61.89% |
| Glucocorticoid receptor binding | - | 0.5316 | 53.16% |
| Aromatase binding | - | 0.7166 | 71.66% |
| PPAR gamma | - | 0.6280 | 62.80% |
| Honey bee toxicity | - | 0.9150 | 91.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.9320 | 93.20% |
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 | 98.27% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.18% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.10% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 95.17% | 92.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.17% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.41% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.28% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.93% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.09% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.15% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.03% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.78% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.63% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.14% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587242 |
| LOTUS | LTS0060053 |
| wikiData | Q77560947 |