1-(4,9-Dihydro-2-(methylthio)-1,3-thiazino(6,5-b)indol-4-yl)-2-propanone
| Internal ID | 124588cd-86eb-4fe0-8f68-f99ed2d21b74 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 1-(2-methylsulfanyl-4,9-dihydro-[1,3]thiazino[6,5-b]indol-4-yl)propan-2-one |
| SMILES (Canonical) | CC(=O)CC1C2=C(NC3=CC=CC=C32)SC(=N1)SC |
| SMILES (Isomeric) | CC(=O)CC1C2=C(NC3=CC=CC=C32)SC(=N1)SC |
| InChI | InChI=1S/C14H14N2OS2/c1-8(17)7-11-12-9-5-3-4-6-10(9)15-13(12)19-14(16-11)18-2/h3-6,11,15H,7H2,1-2H3 |
| InChI Key | YKKHSMWTSSXPSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14N2OS2 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.05475542 g/mol |
| Topological Polar Surface Area (TPSA) | 95.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 113866-43-6 |
| 1-(2-(Methylsulphanyl)-4H,9H-(1,3)thiazino(6,5-b)indol-4-yl)propan-2-one |
| 1-(4,9-Dihydro-2-(methylthio)-1,3-thiazino(6,5-b)indol-4-yl)-2-propanone |
| 1-[2-(Methylsulphanyl)-4H,9H-[1,3]thiazino[6,5-b]indol-4-yl]propan-2-one |
| RefChem:74375 |
| SCHEMBL16433208 |
| DTXSID801148958 |
| 1-[2-(Methylsulfanyl)-4,9-dihydro[1,3]thiazino[6,5-b]indol-4-yl]propan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.6778 | 67.78% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7192 | 71.92% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7744 | 77.44% |
| P-glycoprotein inhibitior | - | 0.7951 | 79.51% |
| P-glycoprotein substrate | - | 0.6444 | 64.44% |
| CYP3A4 substrate | + | 0.5832 | 58.32% |
| CYP2C9 substrate | + | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.6803 | 68.03% |
| CYP3A4 inhibition | + | 0.7607 | 76.07% |
| CYP2C9 inhibition | + | 0.5949 | 59.49% |
| CYP2C19 inhibition | + | 0.6751 | 67.51% |
| CYP2D6 inhibition | - | 0.8468 | 84.68% |
| CYP1A2 inhibition | + | 0.8339 | 83.39% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.9215 | 92.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5794 | 57.94% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.7844 | 78.44% |
| Skin irritation | - | 0.7469 | 74.69% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5059 | 50.59% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8094 | 80.94% |
| Acute Oral Toxicity (c) | III | 0.6412 | 64.12% |
| Estrogen receptor binding | + | 0.6530 | 65.30% |
| Androgen receptor binding | + | 0.7598 | 75.98% |
| Thyroid receptor binding | - | 0.5174 | 51.74% |
| Glucocorticoid receptor binding | + | 0.7973 | 79.73% |
| Aromatase binding | + | 0.7029 | 70.29% |
| PPAR gamma | + | 0.8519 | 85.19% |
| Honey bee toxicity | - | 0.8435 | 84.35% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4395 | 43.95% |
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 | 97.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.26% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.87% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.22% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.84% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.38% | 94.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.32% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.86% | 83.82% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.27% | 93.81% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.16% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13993678 |
| LOTUS | LTS0032379 |
| wikiData | Q105349738 |