3-(2-amino-4,6-dioxo-1,5-dihydropteridin-7-yl)-2-oxopropanoic acid
| Internal ID | 6de3af9d-6fb8-406a-9768-0e28ae8f6a90 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives |
| IUPAC Name | 3-(2-amino-4,6-dioxo-1,5-dihydropteridin-7-yl)-2-oxopropanoic acid |
| SMILES (Canonical) | C(C1=NC2=C(C(=O)N=C(N2)N)NC1=O)C(=O)C(=O)O |
| SMILES (Isomeric) | C(C1=NC2=C(C(=O)N=C(N2)N)NC1=O)C(=O)C(=O)O |
| InChI | InChI=1S/C9H7N5O5/c10-9-13-5-4(7(17)14-9)12-6(16)2(11-5)1-3(15)8(18)19/h1H2,(H,12,16)(H,18,19)(H3,10,11,13,14,17) |
| InChI Key | LQGDIYYBSGTSQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H7N5O5 |
| Molecular Weight | 265.18 g/mol |
| Exact Mass | 265.04471834 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -2.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7637 | 76.37% |
| Caco-2 | - | 0.8648 | 86.48% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5049 | 50.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9317 | 93.17% |
| BSEP inhibitior | - | 0.9284 | 92.84% |
| P-glycoprotein inhibitior | - | 0.9664 | 96.64% |
| P-glycoprotein substrate | - | 0.7682 | 76.82% |
| CYP3A4 substrate | - | 0.6348 | 63.48% |
| CYP2C9 substrate | - | 0.7924 | 79.24% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.9684 | 96.84% |
| CYP2C9 inhibition | - | 0.8949 | 89.49% |
| CYP2C19 inhibition | - | 0.8544 | 85.44% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.8533 | 85.33% |
| CYP2C8 inhibition | - | 0.9085 | 90.85% |
| CYP inhibitory promiscuity | - | 0.9676 | 96.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6540 | 65.40% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8096 | 80.96% |
| Skin irritation | - | 0.7923 | 79.23% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8349 | 83.49% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8836 | 88.36% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5567 | 55.67% |
| Acute Oral Toxicity (c) | III | 0.5691 | 56.91% |
| Estrogen receptor binding | - | 0.7105 | 71.05% |
| Androgen receptor binding | - | 0.7515 | 75.15% |
| Thyroid receptor binding | - | 0.6812 | 68.12% |
| Glucocorticoid receptor binding | - | 0.5637 | 56.37% |
| Aromatase binding | - | 0.5223 | 52.23% |
| PPAR gamma | - | 0.4833 | 48.33% |
| Honey bee toxicity | - | 0.9659 | 96.59% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.6244 | 62.44% |
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 | 99.82% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.28% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.74% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.83% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.26% | 98.59% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.61% | 90.17% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 86.74% | 93.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.48% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.85% | 99.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.06% | 97.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.03% | 93.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.40% | 92.29% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.67% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 262921 |
| LOTUS | LTS0046322 |
| wikiData | Q77375747 |