[(1R)-1-[3-[(2S,3'R,3aR,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate
| Internal ID | e728bca9-09f6-4749-b54f-a1a2698c25c7 |
| 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 | [(1R)-1-[3-[(2S,3'R,3aR,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H28N4O6/c1-14(2)22(37-16(4)33)23-30-19-11-7-5-9-17(19)25(35)31(23)21-13-28(38-26(21)36)18-10-6-8-12-20(18)32-24(34)15(3)29-27(28)32/h5-12,14-15,21-22,27,29H,13H2,1-4H3/t15-,21+,22+,27+,28+/m0/s1 |
| InChI Key | UQWRSTHNSHDTCA-IYFCXOPHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H28N4O6 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.20088463 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1R)-1-[3-[(2S,3'R,3aR,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/faf69e20-86a7-11ee-8dd4-e700f52293c0.jpg "2D Structure of [(1R)-1-[3-[(2S,3'R,3aR,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | - | 0.7359 | 73.59% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5738 | 57.38% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8798 | 87.98% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8175 | 81.75% |
| BSEP inhibitior | + | 0.9598 | 95.98% |
| P-glycoprotein inhibitior | + | 0.8941 | 89.41% |
| P-glycoprotein substrate | + | 0.5790 | 57.90% |
| CYP3A4 substrate | + | 0.7029 | 70.29% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.5978 | 59.78% |
| CYP2C9 inhibition | + | 0.5750 | 57.50% |
| CYP2C19 inhibition | - | 0.5228 | 52.28% |
| CYP2D6 inhibition | - | 0.8829 | 88.29% |
| CYP1A2 inhibition | - | 0.6681 | 66.81% |
| CYP2C8 inhibition | + | 0.5406 | 54.06% |
| CYP inhibitory promiscuity | + | 0.5214 | 52.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5487 | 54.87% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | - | 0.8263 | 82.63% |
| Skin corrosion | - | 0.9504 | 95.04% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6459 | 64.59% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7698 | 76.98% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7635 | 76.35% |
| Acute Oral Toxicity (c) | III | 0.6297 | 62.97% |
| Estrogen receptor binding | + | 0.7313 | 73.13% |
| Androgen receptor binding | + | 0.7412 | 74.12% |
| Thyroid receptor binding | + | 0.7206 | 72.06% |
| Glucocorticoid receptor binding | + | 0.8314 | 83.14% |
| Aromatase binding | + | 0.5297 | 52.97% |
| PPAR gamma | + | 0.7359 | 73.59% |
| Honey bee toxicity | - | 0.8024 | 80.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9111 | 91.11% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.48% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.85% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.47% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.25% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.10% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.98% | 94.75% |
| CHEMBL204 | P00734 | Thrombin | 84.92% | 96.01% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.99% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.67% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.04% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.59% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.29% | 95.50% |
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 | 119026097 |
| LOTUS | LTS0195751 |
| wikiData | Q105277560 |