(2R)-3-(2-amino-4,6-dioxo-3,5-dihydropteridin-7-yl)-2-hydroxypropanoic acid
| Internal ID | f5d3c2f0-6b62-4149-925e-bb2dc31a7ff7 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives |
| IUPAC Name | (2R)-3-(2-amino-4,6-dioxo-3,5-dihydropteridin-7-yl)-2-hydroxypropanoic acid |
| SMILES (Canonical) | C(C1=NC2=C(C(=O)NC(=N2)N)NC1=O)C(C(=O)O)O |
| SMILES (Isomeric) | C(C1=NC2=C(C(=O)NC(=N2)N)NC1=O)[C@H](C(=O)O)O |
| InChI | InChI=1S/C9H9N5O5/c10-9-13-5-4(7(17)14-9)12-6(16)2(11-5)1-3(15)8(18)19/h3,15H,1H2,(H,12,16)(H,18,19)(H3,10,11,13,14,17)/t3-/m1/s1 |
| InChI Key | CFFJKEIFNMDYED-GSVOUGTGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H9N5O5 |
| Molecular Weight | 267.20 g/mol |
| Exact Mass | 267.06036840 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -2.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8907 | 89.07% |
| Caco-2 | - | 0.9272 | 92.72% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4371 | 43.71% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9427 | 94.27% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9317 | 93.17% |
| BSEP inhibitior | - | 0.9150 | 91.50% |
| P-glycoprotein inhibitior | - | 0.9766 | 97.66% |
| P-glycoprotein substrate | - | 0.7553 | 75.53% |
| CYP3A4 substrate | - | 0.6118 | 61.18% |
| CYP2C9 substrate | - | 0.7992 | 79.92% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.9724 | 97.24% |
| CYP2C9 inhibition | - | 0.8932 | 89.32% |
| CYP2C19 inhibition | - | 0.8689 | 86.89% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.8559 | 85.59% |
| CYP2C8 inhibition | - | 0.9454 | 94.54% |
| CYP inhibitory promiscuity | - | 0.9769 | 97.69% |
| UGT catelyzed | + | 0.6159 | 61.59% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6509 | 65.09% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.7936 | 79.36% |
| Skin irritation | - | 0.7949 | 79.49% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8457 | 84.57% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6516 | 65.16% |
| skin sensitisation | - | 0.8820 | 88.20% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6206 | 62.06% |
| Acute Oral Toxicity (c) | III | 0.6032 | 60.32% |
| Estrogen receptor binding | - | 0.6890 | 68.90% |
| Androgen receptor binding | - | 0.7176 | 71.76% |
| Thyroid receptor binding | - | 0.5912 | 59.12% |
| Glucocorticoid receptor binding | - | 0.5478 | 54.78% |
| Aromatase binding | - | 0.5396 | 53.96% |
| PPAR gamma | + | 0.5172 | 51.72% |
| Honey bee toxicity | - | 0.9297 | 92.97% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.7141 | 71.41% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.54% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.09% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.90% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.66% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.63% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.41% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.40% | 95.50% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.43% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.93% | 97.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.40% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163187444 |
| LOTUS | LTS0029949 |
| wikiData | Q104956480 |