2-methyl-3'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione
| Internal ID | 468eeac0-a96b-4da5-8eab-0bc0e76e0b93 |
| 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'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(21(26)24-12)10-17(20(29)30-22)25-11-23-15-8-4-2-6-13(15)19(25)28/h2-9,11-12,17,21,24H,10H2,1H3 |
| InChI Key | ZVBIGFFAMBWOSA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18N4O4 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13280507 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-methyl-3'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5d0b4e40-85e7-11ee-a769-75cb31d4a7f6.jpg "2D Structure of 2-methyl-3'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.7069 | 70.69% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4542 | 45.42% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8739 | 87.39% |
| BSEP inhibitior | + | 0.9009 | 90.09% |
| P-glycoprotein inhibitior | + | 0.6712 | 67.12% |
| P-glycoprotein substrate | + | 0.5312 | 53.12% |
| CYP3A4 substrate | + | 0.6666 | 66.66% |
| CYP2C9 substrate | - | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | - | 0.7310 | 73.10% |
| CYP2C9 inhibition | + | 0.6139 | 61.39% |
| CYP2C19 inhibition | + | 0.5768 | 57.68% |
| CYP2D6 inhibition | - | 0.8186 | 81.86% |
| CYP1A2 inhibition | - | 0.7009 | 70.09% |
| CYP2C8 inhibition | - | 0.5706 | 57.06% |
| CYP inhibitory promiscuity | - | 0.6364 | 63.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9911 | 99.11% |
| Skin irritation | - | 0.8210 | 82.10% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | + | 0.5330 | 53.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6974 | 69.74% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7338 | 73.38% |
| skin sensitisation | - | 0.8971 | 89.71% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6383 | 63.83% |
| Acute Oral Toxicity (c) | III | 0.5331 | 53.31% |
| Estrogen receptor binding | + | 0.7164 | 71.64% |
| Androgen receptor binding | + | 0.7224 | 72.24% |
| Thyroid receptor binding | + | 0.5976 | 59.76% |
| Glucocorticoid receptor binding | + | 0.7275 | 72.75% |
| Aromatase binding | + | 0.6044 | 60.44% |
| PPAR gamma | + | 0.6339 | 63.39% |
| Honey bee toxicity | - | 0.8352 | 83.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8076 | 80.76% |
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 | 96.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.23% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.74% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.57% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.43% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.77% | 86.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 88.82% | 98.46% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.72% | 92.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.41% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.17% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.04% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.01% | 93.65% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.88% | 94.80% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.39% | 93.40% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.27% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.03% | 98.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.42% | 97.64% |
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 | 56680946 |
| LOTUS | LTS0101544 |
| wikiData | Q104202817 |