Methyl 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoate
| Internal ID | 379e50a8-9ca1-4f8b-9aca-2c4656a1c14d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H24N4O5/c1-23(2)22(31)28-17-11-7-5-9-15(17)24(32,21(28)26-23)12-18(20(30)33-3)27-13-25-16-10-6-4-8-14(16)19(27)29/h4-11,13,18,21,26,32H,12H2,1-3H3 |
| InChI Key | YXSZOHZDGZIRMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H24N4O5 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.17466988 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/aa2eba40-857b-11ee-bb57-27412e5bb107.jpg "2D Structure of Methyl 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8612 | 86.12% |
| Caco-2 | - | 0.7131 | 71.31% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4522 | 45.22% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8900 | 89.00% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8899 | 88.99% |
| BSEP inhibitior | + | 0.8725 | 87.25% |
| P-glycoprotein inhibitior | + | 0.7112 | 71.12% |
| P-glycoprotein substrate | + | 0.5779 | 57.79% |
| CYP3A4 substrate | + | 0.6853 | 68.53% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8759 | 87.59% |
| CYP3A4 inhibition | - | 0.7765 | 77.65% |
| CYP2C9 inhibition | - | 0.5178 | 51.78% |
| CYP2C19 inhibition | - | 0.6839 | 68.39% |
| CYP2D6 inhibition | - | 0.8430 | 84.30% |
| CYP1A2 inhibition | - | 0.6183 | 61.83% |
| CYP2C8 inhibition | + | 0.6041 | 60.41% |
| CYP inhibitory promiscuity | - | 0.6511 | 65.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5771 | 57.71% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9786 | 97.86% |
| Skin irritation | - | 0.8205 | 82.05% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3903 | 39.03% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8868 | 88.68% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7317 | 73.17% |
| Acute Oral Toxicity (c) | III | 0.6168 | 61.68% |
| Estrogen receptor binding | + | 0.7042 | 70.42% |
| Androgen receptor binding | + | 0.6654 | 66.54% |
| Thyroid receptor binding | + | 0.6870 | 68.70% |
| Glucocorticoid receptor binding | + | 0.6380 | 63.80% |
| Aromatase binding | + | 0.6148 | 61.48% |
| PPAR gamma | + | 0.6569 | 65.69% |
| Honey bee toxicity | - | 0.8299 | 82.99% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7254 | 72.54% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.95% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.92% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.84% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.20% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.67% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.22% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.71% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.74% | 94.45% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.01% | 92.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.54% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.15% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.31% | 98.59% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.85% | 96.67% |
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 | 163018563 |
| LOTUS | LTS0178263 |
| wikiData | Q104202176 |