3-(6-hydroxy-4-oxo-1H-quinazolin-2-yl)propanoic acid
| Internal ID | 9431c641-f860-4eae-85f2-fbba6ada8d67 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 3-(6-hydroxy-4-oxo-1H-quinazolin-2-yl)propanoic acid |
| SMILES (Canonical) | C1=CC2=C(C=C1O)C(=O)N=C(N2)CCC(=O)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1O)C(=O)N=C(N2)CCC(=O)O |
| InChI | InChI=1S/C11H10N2O4/c14-6-1-2-8-7(5-6)11(17)13-9(12-8)3-4-10(15)16/h1-2,5,14H,3-4H2,(H,15,16)(H,12,13,17) |
| InChI Key | VKTLRUIACVZMPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10N2O4 |
| Molecular Weight | 234.21 g/mol |
| Exact Mass | 234.06405680 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9709 | 97.09% |
| Caco-2 | - | 0.7940 | 79.40% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8057 | 80.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | - | 0.8593 | 85.93% |
| P-glycoprotein inhibitior | - | 0.9844 | 98.44% |
| P-glycoprotein substrate | - | 0.7901 | 79.01% |
| CYP3A4 substrate | - | 0.5770 | 57.70% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.9512 | 95.12% |
| CYP2C9 inhibition | - | 0.7555 | 75.55% |
| CYP2C19 inhibition | - | 0.7934 | 79.34% |
| CYP2D6 inhibition | - | 0.8785 | 87.85% |
| CYP1A2 inhibition | - | 0.6144 | 61.44% |
| CYP2C8 inhibition | + | 0.4642 | 46.42% |
| CYP inhibitory promiscuity | - | 0.8398 | 83.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6361 | 63.61% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | + | 0.5531 | 55.31% |
| Skin irritation | - | 0.8621 | 86.21% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7918 | 79.18% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9046 | 90.46% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7804 | 78.04% |
| Acute Oral Toxicity (c) | III | 0.6955 | 69.55% |
| Estrogen receptor binding | + | 0.5838 | 58.38% |
| Androgen receptor binding | - | 0.6017 | 60.17% |
| Thyroid receptor binding | - | 0.6368 | 63.68% |
| Glucocorticoid receptor binding | + | 0.5456 | 54.56% |
| Aromatase binding | + | 0.7244 | 72.44% |
| PPAR gamma | + | 0.6534 | 65.34% |
| Honey bee toxicity | - | 0.9722 | 97.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.8458 | 84.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.42% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.58% | 83.82% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.38% | 97.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.05% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.91% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.78% | 94.62% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 88.46% | 93.53% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.42% | 90.20% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.96% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.79% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.39% | 98.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.65% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.22% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.54% | 98.59% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 83.59% | 88.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.66% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.66% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.24% | 90.71% |
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 | 71504123 |
| LOTUS | LTS0045403 |
| wikiData | Q77573376 |