(2S)-2-[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
| Internal ID | 30b0f834-d841-40a1-b07c-ffcafb6abbea |
| 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-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1 |
| InChI Key | QYNUQALWYRSVHF-ABLWVSNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H23N7O6 |
| Molecular Weight | 457.40 g/mol |
| Exact Mass | 457.17098148 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.52 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a30921f0-7f1e-11ee-96c9-172e59d7554f.jpg "2D Structure of (2S)-2-[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8986 | 89.86% |
| Caco-2 | - | 0.8621 | 86.21% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Nucleus | 0.4068 | 40.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.8099 | 80.99% |
| BSEP inhibitior | - | 0.7862 | 78.62% |
| P-glycoprotein inhibitior | - | 0.6018 | 60.18% |
| P-glycoprotein substrate | + | 0.7460 | 74.60% |
| CYP3A4 substrate | + | 0.6083 | 60.83% |
| CYP2C9 substrate | - | 0.7990 | 79.90% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.8622 | 86.22% |
| CYP2C9 inhibition | - | 0.8590 | 85.90% |
| CYP2C19 inhibition | - | 0.8527 | 85.27% |
| CYP2D6 inhibition | - | 0.8927 | 89.27% |
| CYP1A2 inhibition | - | 0.7812 | 78.12% |
| CYP2C8 inhibition | - | 0.5690 | 56.90% |
| CYP inhibitory promiscuity | - | 0.9176 | 91.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6307 | 63.07% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9720 | 97.20% |
| Skin irritation | - | 0.7543 | 75.43% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4855 | 48.55% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8563 | 85.63% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7624 | 76.24% |
| Acute Oral Toxicity (c) | III | 0.5933 | 59.33% |
| Estrogen receptor binding | + | 0.6379 | 63.79% |
| Androgen receptor binding | + | 0.6670 | 66.70% |
| Thyroid receptor binding | + | 0.6379 | 63.79% |
| Glucocorticoid receptor binding | - | 0.4942 | 49.42% |
| Aromatase binding | + | 0.6074 | 60.74% |
| PPAR gamma | - | 0.4869 | 48.69% |
| Honey bee toxicity | - | 0.8752 | 87.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.3621 | 36.21% |
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 | 97.90% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.14% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.02% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.26% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.33% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.25% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.22% | 93.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.87% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.46% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.52% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.42% | 81.11% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 82.40% | 95.20% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.39% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.03% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.95% | 93.00% |
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 | 108194 |
| LOTUS | LTS0120492 |
| wikiData | Q192838 |