(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
| Internal ID | 860cb13b-83a1-4aa2-a1f2-8bf5eea54e0f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives |
| IUPAC Name | (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1 |
| InChI Key | OZRNSSUDZOLUSN-LBPRGKRZSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C19H21N7O6 |
| Molecular Weight | 443.40 g/mol |
| Exact Mass | 443.15533142 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-4-2-amino-4-oxo-78-dihydro-1h-pteridin-6-ylmethylaminobenzoylaminopentanedioic-acid.jpg "2D Structure of (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6116 | 61.16% |
| Caco-2 | - | 0.9020 | 90.20% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.4591 | 45.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9340 | 93.40% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8661 | 86.61% |
| P-glycoprotein inhibitior | - | 0.7867 | 78.67% |
| P-glycoprotein substrate | + | 0.6613 | 66.13% |
| CYP3A4 substrate | + | 0.5846 | 58.46% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | - | 0.9163 | 91.63% |
| CYP2C9 inhibition | - | 0.9234 | 92.34% |
| CYP2C19 inhibition | - | 0.9179 | 91.79% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.8946 | 89.46% |
| CYP2C8 inhibition | - | 0.7981 | 79.81% |
| CYP inhibitory promiscuity | - | 0.9818 | 98.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6637 | 66.37% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | - | 0.7773 | 77.73% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3873 | 38.73% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8588 | 85.88% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8013 | 80.13% |
| Acute Oral Toxicity (c) | III | 0.5932 | 59.32% |
| Estrogen receptor binding | - | 0.6365 | 63.65% |
| Androgen receptor binding | - | 0.5094 | 50.94% |
| Thyroid receptor binding | + | 0.7046 | 70.46% |
| Glucocorticoid receptor binding | - | 0.6715 | 67.15% |
| Aromatase binding | + | 0.5623 | 56.23% |
| PPAR gamma | + | 0.6365 | 63.65% |
| Honey bee toxicity | - | 0.8962 | 89.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.8206 | 82.06% |
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 | 98.72% | 90.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.18% | 93.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.97% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.64% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.93% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.29% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.07% | 90.71% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 87.73% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.21% | 94.75% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.61% | 97.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.22% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.08% | 92.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.48% | 97.09% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 81.71% | 93.53% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.51% | 91.19% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 81.32% | 88.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.79% | 86.33% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.41% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 98792 |
| LOTUS | LTS0104498 |
| wikiData | Q192367 |