2-Amino-5-{[(carbamoylamino)carbonyl]amino}pentanoic acid
| Internal ID | 464c7d2e-e445-474e-955d-71f1816ef4b5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-5-(carbamoylcarbamoylamino)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H14N4O4/c8-4(5(12)13)2-1-3-10-7(15)11-6(9)14/h4H,1-3,8H2,(H,12,13)(H4,9,10,11,14,15) |
| InChI Key | RBCZRWHHVQLICK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H14N4O4 |
| Molecular Weight | 218.21 g/mol |
| Exact Mass | 218.10150494 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | -3.60 |
| Atomic LogP (AlogP) | -1.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| 2-AMINO-5-{[(CARBAMOYLAMINO)CARBONYL]AMINO}PENTANOIC ACID |
![2D Structure of 2-Amino-5-{[(carbamoylamino)carbonyl]amino}pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-5-carbamoylaminocarbonylaminopentanoic-acid.jpg "2D Structure of 2-Amino-5-{[(carbamoylamino)carbonyl]amino}pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6160 | 61.60% |
| Caco-2 | - | 0.9794 | 97.94% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5494 | 54.94% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9593 | 95.93% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9883 | 98.83% |
| P-glycoprotein inhibitior | - | 0.9861 | 98.61% |
| P-glycoprotein substrate | - | 0.8029 | 80.29% |
| CYP3A4 substrate | - | 0.6558 | 65.58% |
| CYP2C9 substrate | + | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.7927 | 79.27% |
| CYP3A4 inhibition | - | 0.7919 | 79.19% |
| CYP2C9 inhibition | - | 0.9176 | 91.76% |
| CYP2C19 inhibition | - | 0.9020 | 90.20% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.8776 | 87.76% |
| CYP2C8 inhibition | - | 0.9805 | 98.05% |
| CYP inhibitory promiscuity | - | 0.9887 | 98.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7061 | 70.61% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9900 | 99.00% |
| Skin irritation | - | 0.7853 | 78.53% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7251 | 72.51% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9031 | 90.31% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8051 | 80.51% |
| Acute Oral Toxicity (c) | III | 0.4928 | 49.28% |
| Estrogen receptor binding | - | 0.5907 | 59.07% |
| Androgen receptor binding | - | 0.7255 | 72.55% |
| Thyroid receptor binding | - | 0.6503 | 65.03% |
| Glucocorticoid receptor binding | - | 0.5789 | 57.89% |
| Aromatase binding | - | 0.7795 | 77.95% |
| PPAR gamma | - | 0.5928 | 59.28% |
| Honey bee toxicity | - | 0.9732 | 97.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.9111 | 91.11% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.17% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 95.47% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.28% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.31% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.30% | 92.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.27% | 97.21% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.81% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.27% | 96.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.77% | 97.93% |
| CHEMBL2185 | Q96GD4 | Serine/threonine-protein kinase Aurora-B | 86.69% | 96.80% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.50% | 95.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.70% | 85.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.57% | 91.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.22% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.09% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.89% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.18% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.53% | 97.29% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.94% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.70% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.81% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23424641 |
| LOTUS | LTS0057093 |
| wikiData | Q105233062 |