(2R)-2-methyl-N-[2-(11-methylsulfanyl-12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]butanamide
| Internal ID | f839f330-f8a7-4039-91ad-bca53b115ec5 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridones > Pyrido[2,3,4-kl]acridones |
| IUPAC Name | (2R)-2-methyl-N-[2-(11-methylsulfanyl-12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H23N3O2S/c1-4-13(2)23(28)25-12-10-16-19-18-15(14-7-5-6-8-17(14)26-19)9-11-24-20(18)21(27)22(16)29-3/h5-9,11,13H,4,10,12H2,1-3H3,(H,25,28)/t13-/m1/s1 |
| InChI Key | GIQPSULESBAFGF-CYBMUJFWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H23N3O2S |
| Molecular Weight | 405.50 g/mol |
| Exact Mass | 405.15109816 g/mol |
| Topological Polar Surface Area (TPSA) | 97.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R)-2-methyl-N-[2-(11-methylsulfanyl-12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/98facdf0-8473-11ee-a342-1739e3d00d0c.jpg "2D Structure of (2R)-2-methyl-N-[2-(11-methylsulfanyl-12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]butanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.6914 | 69.14% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5255 | 52.55% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8993 | 89.93% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9855 | 98.55% |
| P-glycoprotein inhibitior | + | 0.7577 | 75.77% |
| P-glycoprotein substrate | + | 0.6288 | 62.88% |
| CYP3A4 substrate | + | 0.6139 | 61.39% |
| CYP2C9 substrate | - | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | + | 0.6171 | 61.71% |
| CYP2C9 inhibition | + | 0.6261 | 62.61% |
| CYP2C19 inhibition | + | 0.5897 | 58.97% |
| CYP2D6 inhibition | - | 0.8286 | 82.86% |
| CYP1A2 inhibition | + | 0.6204 | 62.04% |
| CYP2C8 inhibition | + | 0.7827 | 78.27% |
| CYP inhibitory promiscuity | + | 0.7254 | 72.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6074 | 60.74% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9839 | 98.39% |
| Skin irritation | - | 0.7758 | 77.58% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | + | 0.6746 | 67.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8586 | 85.86% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6046 | 60.46% |
| Acute Oral Toxicity (c) | III | 0.5828 | 58.28% |
| Estrogen receptor binding | + | 0.7186 | 71.86% |
| Androgen receptor binding | + | 0.8372 | 83.72% |
| Thyroid receptor binding | + | 0.6350 | 63.50% |
| Glucocorticoid receptor binding | + | 0.7160 | 71.60% |
| Aromatase binding | + | 0.5407 | 54.07% |
| PPAR gamma | + | 0.8684 | 86.84% |
| Honey bee toxicity | - | 0.8677 | 86.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7102 | 71.02% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.64% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.10% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.40% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.60% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.08% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.91% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.91% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.47% | 91.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.16% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.09% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.34% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.18% | 94.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.74% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.82% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.50% | 83.57% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.40% | 92.29% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.21% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.12% | 86.33% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.83% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.07% | 90.17% |
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 | 163104126 |
| LOTUS | LTS0251180 |
| wikiData | Q105009153 |