2-Methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3(4H)-yl]-1,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'(2H)-dione
| Internal ID | 9e44ad6b-7010-4c40-9bb4-6b63383f82b8 |
| 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 | 2-methyl-3'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]spiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione |
| SMILES (Canonical) | CC1C(=O)N2C(N1)C3(CC(C(=O)O3)N4C(=O)C5=CC=CC=C5N=C4C(=O)C(C)C)C6=CC=CC=C62 |
| SMILES (Isomeric) | CC1C(=O)N2C(N1)C3(CC(C(=O)O3)N4C(=O)C5=CC=CC=C5N=C4C(=O)C(C)C)C6=CC=CC=C62 |
| InChI | InChI=1S/C26H24N4O5/c1-13(2)20(31)21-28-17-10-6-4-8-15(17)23(33)29(21)19-12-26(35-24(19)34)16-9-5-7-11-18(16)30-22(32)14(3)27-25(26)30/h4-11,13-14,19,25,27H,12H2,1-3H3 |
| InChI Key | FDESYNZCSDCHOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H24N4O5 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.17466988 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2-Methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3(4H)-yl]-1,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'(2H)-dione |
![2D Structure of 2-Methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3(4H)-yl]-1,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'(2H)-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1f897c00-8613-11ee-bab9-31d55c735ddf.jpg "2D Structure of 2-Methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3(4H)-yl]-1,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'(2H)-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | - | 0.6472 | 64.72% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5101 | 51.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8675 | 86.75% |
| BSEP inhibitior | + | 0.9776 | 97.76% |
| P-glycoprotein inhibitior | + | 0.8112 | 81.12% |
| P-glycoprotein substrate | + | 0.5275 | 52.75% |
| CYP3A4 substrate | + | 0.6765 | 67.65% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.7366 | 73.66% |
| CYP2C9 inhibition | + | 0.5268 | 52.68% |
| CYP2C19 inhibition | - | 0.5828 | 58.28% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | - | 0.6809 | 68.09% |
| CYP2C8 inhibition | + | 0.4458 | 44.58% |
| CYP inhibitory promiscuity | - | 0.6191 | 61.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5593 | 55.93% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9647 | 96.47% |
| Skin irritation | - | 0.8214 | 82.14% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3991 | 39.91% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8909 | 89.09% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5856 | 58.56% |
| Acute Oral Toxicity (c) | III | 0.6322 | 63.22% |
| Estrogen receptor binding | + | 0.6539 | 65.39% |
| Androgen receptor binding | + | 0.7062 | 70.62% |
| Thyroid receptor binding | + | 0.6951 | 69.51% |
| Glucocorticoid receptor binding | + | 0.7663 | 76.63% |
| Aromatase binding | - | 0.5884 | 58.84% |
| PPAR gamma | + | 0.6982 | 69.82% |
| Honey bee toxicity | - | 0.8668 | 86.68% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8935 | 89.35% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.89% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.87% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.11% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 89.73% | 96.01% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.33% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.52% | 94.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.03% | 94.62% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.92% | 96.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.23% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.81% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.00% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.36% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.53% | 98.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.47% | 85.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.33% | 98.46% |
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 | 185990 |
| LOTUS | LTS0176136 |
| wikiData | Q77372095 |