N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]acetamide
| Internal ID | a72756e7-5bd4-4d39-92ad-52c6a7906431 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroxyquinolines |
| IUPAC Name | N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]acetamide |
| SMILES (Canonical) | CC(=O)NCCC1=C(NC2=CC=CC=C21)C(C3=CC=CC=C3)C4=C(C5=CC=CC=C5N(C4=O)C)O |
| SMILES (Isomeric) | CC(=O)NCCC1=C(NC2=CC=CC=C21)C(C3=CC=CC=C3)C4=C(C5=CC=CC=C5N(C4=O)C)O |
| InChI | InChI=1S/C29H27N3O3/c1-18(33)30-17-16-21-20-12-6-8-14-23(20)31-27(21)25(19-10-4-3-5-11-19)26-28(34)22-13-7-9-15-24(22)32(2)29(26)35/h3-15,25,31,34H,16-17H2,1-2H3,(H,30,33) |
| InChI Key | RQFQDFNOTVWEFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H27N3O3 |
| Molecular Weight | 465.50 g/mol |
| Exact Mass | 465.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| N-(2-(2-((4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)(phenyl)methyl)-1H-indol-3-yl)ethyl)ethanimidate |
| N-(2-{2-[(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)(phenyl)methyl]-1H-indol-3-yl}ethyl)ethanimidate |
| RefChem:182658 |
| SCHEMBL5576864 |
![2D Structure of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-2-4-hydroxy-1-methyl-2-oxoquinolin-3-yl-phenylmethyl-1h-indol-3-ylethylacetamide.jpg "2D Structure of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9314 | 93.14% |
| Caco-2 | - | 0.6969 | 69.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7802 | 78.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7957 | 79.57% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.6832 | 68.32% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9725 | 97.25% |
| P-glycoprotein inhibitior | + | 0.8190 | 81.90% |
| P-glycoprotein substrate | + | 0.7304 | 73.04% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | - | 0.7484 | 74.84% |
| CYP2C9 inhibition | - | 0.8693 | 86.93% |
| CYP2C19 inhibition | - | 0.8791 | 87.91% |
| CYP2D6 inhibition | - | 0.7136 | 71.36% |
| CYP1A2 inhibition | - | 0.5401 | 54.01% |
| CYP2C8 inhibition | - | 0.7150 | 71.50% |
| CYP inhibitory promiscuity | - | 0.7626 | 76.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9871 | 98.71% |
| Skin irritation | - | 0.8344 | 83.44% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7835 | 78.35% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9212 | 92.12% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8569 | 85.69% |
| Acute Oral Toxicity (c) | III | 0.5927 | 59.27% |
| Estrogen receptor binding | + | 0.7108 | 71.08% |
| Androgen receptor binding | + | 0.7163 | 71.63% |
| Thyroid receptor binding | + | 0.7352 | 73.52% |
| Glucocorticoid receptor binding | + | 0.8197 | 81.97% |
| Aromatase binding | + | 0.5472 | 54.72% |
| PPAR gamma | + | 0.7851 | 78.51% |
| Honey bee toxicity | - | 0.8275 | 82.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.5489 | 54.89% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.72% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 99.12% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.50% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.03% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.07% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.76% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.14% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.34% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.08% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.04% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.41% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.28% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.56% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.53% | 96.39% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.39% | 83.10% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.34% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54689731 |
| LOTUS | LTS0273862 |
| wikiData | Q77511383 |