2-Methyl-1,5'-dioxo-4'-(4-oxoquinazolin-3-yl)spiro[2,3a-dihydroimidazo[1,2-a]indole-4,2'-oxolane]-3-carbaldehyde
| Internal ID | f6b3945c-96b3-4ffc-aa06-5966acb8203d |
| 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-1,5'-dioxo-4'-(4-oxoquinazolin-3-yl)spiro[2,3a-dihydroimidazo[1,2-a]indole-4,2'-oxolane]-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H18N4O5/c1-13-19(29)27-17-9-5-3-7-15(17)23(22(27)26(13)12-28)10-18(21(31)32-23)25-11-24-16-8-4-2-6-14(16)20(25)30/h2-9,11-13,18,22H,10H2,1H3 |
| InChI Key | VTWNCGVXAGXDKJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H18N4O5 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.12771969 g/mol |
| Topological Polar Surface Area (TPSA) | 99.60 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-1,5'-dioxo-4'-(4-oxoquinazolin-3-yl)spiro[2,3a-dihydroimidazo[1,2-a]indole-4,2'-oxolane]-3-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/c7772ac0-8608-11ee-b48d-4fae6f6f0154.jpg "2D Structure of 2-Methyl-1,5'-dioxo-4'-(4-oxoquinazolin-3-yl)spiro[2,3a-dihydroimidazo[1,2-a]indole-4,2'-oxolane]-3-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.6778 | 67.78% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5226 | 52.26% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.8648 | 86.48% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9066 | 90.66% |
| BSEP inhibitior | + | 0.9615 | 96.15% |
| P-glycoprotein inhibitior | + | 0.7722 | 77.22% |
| P-glycoprotein substrate | + | 0.5240 | 52.40% |
| CYP3A4 substrate | + | 0.6705 | 67.05% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.7284 | 72.84% |
| CYP2C9 inhibition | + | 0.6050 | 60.50% |
| CYP2C19 inhibition | + | 0.5414 | 54.14% |
| CYP2D6 inhibition | - | 0.8579 | 85.79% |
| CYP1A2 inhibition | - | 0.6408 | 64.08% |
| CYP2C8 inhibition | + | 0.5295 | 52.95% |
| CYP inhibitory promiscuity | - | 0.6889 | 68.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5308 | 53.08% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9754 | 97.54% |
| Skin irritation | - | 0.8253 | 82.53% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7749 | 77.49% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6642 | 66.42% |
| skin sensitisation | - | 0.8941 | 89.41% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7161 | 71.61% |
| Acute Oral Toxicity (c) | III | 0.5301 | 53.01% |
| Estrogen receptor binding | + | 0.7204 | 72.04% |
| Androgen receptor binding | + | 0.7622 | 76.22% |
| Thyroid receptor binding | + | 0.6502 | 65.02% |
| Glucocorticoid receptor binding | + | 0.7685 | 76.85% |
| Aromatase binding | + | 0.5779 | 57.79% |
| PPAR gamma | + | 0.6260 | 62.60% |
| Honey bee toxicity | - | 0.7758 | 77.58% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8011 | 80.11% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.78% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.07% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.06% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.73% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.28% | 86.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 92.16% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.67% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.82% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.56% | 91.49% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.92% | 93.65% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.30% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.70% | 94.80% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.00% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.11% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.87% | 93.40% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.48% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.43% | 90.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.84% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76525654 |
| LOTUS | LTS0179801 |
| wikiData | Q104199784 |