2-amino-5-[(4-methyl-5-oxo-1,4-dihydroimidazol-2-yl)amino]pentanoic acid
| Internal ID | 1a0b32e1-f3bd-4088-bd75-ec3f3f11ef24 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives |
| IUPAC Name | 2-amino-5-[(4-methyl-5-oxo-1,4-dihydroimidazol-2-yl)amino]pentanoic acid |
| SMILES (Canonical) | CC1C(=O)NC(=N1)NCCCC(C(=O)O)N |
| SMILES (Isomeric) | CC1C(=O)NC(=N1)NCCCC(C(=O)O)N |
| InChI | InChI=1S/C9H16N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-6H,2-4,10H2,1H3,(H,15,16)(H2,11,12,13,14) |
| InChI Key | KGQMQNPFMOBJCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16N4O3 |
| Molecular Weight | 228.25 g/mol |
| Exact Mass | 228.12224039 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -1.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-amino-5-[(4-methyl-5-oxo-1,4-dihydroimidazol-2-yl)amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-5-4-methyl-5-oxo-14-dihydroimidazol-2-ylaminopentanoic-acid.jpg "2D Structure of 2-amino-5-[(4-methyl-5-oxo-1,4-dihydroimidazol-2-yl)amino]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7813 | 78.13% |
| Caco-2 | - | 0.9217 | 92.17% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6484 | 64.84% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein inhibitior | - | 0.9756 | 97.56% |
| P-glycoprotein substrate | + | 0.5686 | 56.86% |
| CYP3A4 substrate | - | 0.5428 | 54.28% |
| CYP2C9 substrate | + | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.7929 | 79.29% |
| CYP3A4 inhibition | - | 0.9653 | 96.53% |
| CYP2C9 inhibition | - | 0.9437 | 94.37% |
| CYP2C19 inhibition | - | 0.9417 | 94.17% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.9102 | 91.02% |
| CYP2C8 inhibition | - | 0.9672 | 96.72% |
| CYP inhibitory promiscuity | - | 0.9964 | 99.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6370 | 63.70% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9985 | 99.85% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6787 | 67.87% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8382 | 83.82% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8578 | 85.78% |
| Acute Oral Toxicity (c) | III | 0.6029 | 60.29% |
| Estrogen receptor binding | - | 0.6461 | 64.61% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6176 | 61.76% |
| Glucocorticoid receptor binding | - | 0.6275 | 62.75% |
| Aromatase binding | - | 0.7293 | 72.93% |
| PPAR gamma | - | 0.6914 | 69.14% |
| Honey bee toxicity | - | 0.9720 | 97.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.9234 | 92.34% |
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 | 98.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.28% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.80% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.22% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.05% | 92.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.84% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.67% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.17% | 93.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.10% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.44% | 99.23% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.04% | 85.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.74% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.50% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25203986 |
| LOTUS | LTS0091101 |
| wikiData | Q75067066 |