(4S,5S)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one
| Internal ID | d25f860d-e6d3-4b59-95bb-ad42d09adec5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (4S,5S)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16N2O2/c1-9-7-16(20-15(9)19)11-4-3-5-12-14(11)10(8-18-12)6-13(16)17-2/h3-5,7-8,13,17-18H,6H2,1-2H3/t13-,16-/m0/s1 |
| InChI Key | QTWQJTORJVFWAQ-BBRMVZONSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H16N2O2 |
| Molecular Weight | 268.31 g/mol |
| Exact Mass | 268.121177757 g/mol |
| Topological Polar Surface Area (TPSA) | 54.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4S,5S)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/4s5s-3-methyl-4-methylaminospiro34-dihydro-1h-benzocdindole-55-furan-2-one.jpg "2D Structure of (4S,5S)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.5155 | 51.55% |
| Blood Brain Barrier | + | 0.6879 | 68.79% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.3378 | 33.78% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6483 | 64.83% |
| P-glycoprotein inhibitior | - | 0.8974 | 89.74% |
| P-glycoprotein substrate | - | 0.5246 | 52.46% |
| CYP3A4 substrate | + | 0.6215 | 62.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7414 | 74.14% |
| CYP3A4 inhibition | - | 0.5585 | 55.85% |
| CYP2C9 inhibition | - | 0.5498 | 54.98% |
| CYP2C19 inhibition | + | 0.5406 | 54.06% |
| CYP2D6 inhibition | - | 0.6912 | 69.12% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.5939 | 59.39% |
| CYP inhibitory promiscuity | + | 0.8972 | 89.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4724 | 47.24% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9735 | 97.35% |
| Skin irritation | - | 0.7605 | 76.05% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8458 | 84.58% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8038 | 80.38% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5386 | 53.86% |
| Acute Oral Toxicity (c) | III | 0.4570 | 45.70% |
| Estrogen receptor binding | + | 0.8157 | 81.57% |
| Androgen receptor binding | - | 0.5274 | 52.74% |
| Thyroid receptor binding | + | 0.5800 | 58.00% |
| Glucocorticoid receptor binding | + | 0.5495 | 54.95% |
| Aromatase binding | + | 0.7253 | 72.53% |
| PPAR gamma | + | 0.5538 | 55.38% |
| Honey bee toxicity | - | 0.8243 | 82.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8892 | 88.92% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.40% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.32% | 98.95% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.34% | 96.39% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.31% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.30% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.69% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.61% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.20% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.88% | 94.73% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 84.20% | 95.55% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.17% | 94.80% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.63% | 85.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.52% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.16% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.71% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.49% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10265023 |
| LOTUS | LTS0216731 |
| wikiData | Q105227957 |