tert-butyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
| Internal ID | 18fe3dc9-aff7-4ea2-8321-322239caf4bb |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids |
| IUPAC Name | tert-butyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-12-13(14-7-4-5-8-16(14)24)11-15-19(26)23-10-6-9-17(23)18(25)22-15/h4-5,7-8,12,15,17H,6,9-11H2,1-3H3,(H,22,25)/t15-,17-/m0/s1 |
| InChI Key | YMBWWWKPLURITN-RDJZCZTQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H25N3O4 |
| Molecular Weight | 383.40 g/mol |
| Exact Mass | 383.18450629 g/mol |
| Topological Polar Surface Area (TPSA) | 80.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of tert-butyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2f8cfd00-878a-11ee-b153-3b768956f898.jpg "2D Structure of tert-butyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9580 | 95.80% |
| Caco-2 | - | 0.5296 | 52.96% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5913 | 59.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.9412 | 94.12% |
| P-glycoprotein inhibitior | - | 0.5154 | 51.54% |
| P-glycoprotein substrate | + | 0.6638 | 66.38% |
| CYP3A4 substrate | + | 0.6631 | 66.31% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8499 | 84.99% |
| CYP3A4 inhibition | + | 0.8384 | 83.84% |
| CYP2C9 inhibition | - | 0.5108 | 51.08% |
| CYP2C19 inhibition | + | 0.7632 | 76.32% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | - | 0.6217 | 62.17% |
| CYP2C8 inhibition | - | 0.6219 | 62.19% |
| CYP inhibitory promiscuity | + | 0.8609 | 86.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6526 | 65.26% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9931 | 99.31% |
| Skin irritation | - | 0.8215 | 82.15% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8744 | 87.44% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9209 | 92.09% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7001 | 70.01% |
| Acute Oral Toxicity (c) | III | 0.6455 | 64.55% |
| Estrogen receptor binding | + | 0.7107 | 71.07% |
| Androgen receptor binding | + | 0.5326 | 53.26% |
| Thyroid receptor binding | + | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | + | 0.7095 | 70.95% |
| Aromatase binding | + | 0.6944 | 69.44% |
| PPAR gamma | + | 0.5733 | 57.33% |
| Honey bee toxicity | - | 0.8941 | 89.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.43% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.06% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.57% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.99% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.38% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.27% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.44% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.42% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.00% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.17% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.55% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.98% | 90.93% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.20% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.95% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.86% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.40% | 80.78% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.71% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.01% | 97.14% |
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 | 122184710 |
| LOTUS | LTS0092349 |
| wikiData | Q105350450 |