4-(methoxymethyl)-2-methyl-3-[(2-methyl-1H-indol-4-yl)methyl]-1H-indole
| Internal ID | 86484b85-6df2-4864-9b6a-7983c40cad56 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 4-(methoxymethyl)-2-methyl-3-[(2-methyl-1H-indol-4-yl)methyl]-1H-indole |
| SMILES (Canonical) | CC1=CC2=C(C=CC=C2N1)CC3=C(NC4=CC=CC(=C43)COC)C |
| SMILES (Isomeric) | CC1=CC2=C(C=CC=C2N1)CC3=C(NC4=CC=CC(=C43)COC)C |
| InChI | InChI=1S/C21H22N2O/c1-13-10-18-15(6-4-8-19(18)22-13)11-17-14(2)23-20-9-5-7-16(12-24-3)21(17)20/h4-10,22-23H,11-12H2,1-3H3 |
| InChI Key | RQTHENIOSNPAKO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H22N2O |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.173213330 g/mol |
| Topological Polar Surface Area (TPSA) | 40.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 4-Methoxymethyl-3-[(2-methyl-4-indolyl)-methyl]-2-methylindole |
| 1H-indole, 4-(methoxymethyl)-2-methyl-3-[(2-methyl-1H-indol-4-yl)methyl]- |
| InChI=1/C21H22N2O/c1-13-10-18-15(6-4-8-19(18)22-13)11-17-14(2)23-20-9-5-7-16(12-24-3)21(17)20/h4-10,22-23H,11-12H2,1-3H |
![2D Structure of 4-(methoxymethyl)-2-methyl-3-[(2-methyl-1H-indol-4-yl)methyl]-1H-indole](https://plantaedb.com/storage/docs/compounds/2023/11/4-methoxymethyl-2-methyl-3-2-methyl-1h-indol-4-ylmethyl-1h-indole.jpg "2D Structure of 4-(methoxymethyl)-2-methyl-3-[(2-methyl-1H-indol-4-yl)methyl]-1H-indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7972 | 79.72% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6395 | 63.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8256 | 82.56% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8960 | 89.60% |
| P-glycoprotein inhibitior | + | 0.7295 | 72.95% |
| P-glycoprotein substrate | - | 0.6462 | 64.62% |
| CYP3A4 substrate | + | 0.5850 | 58.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3829 | 38.29% |
| CYP3A4 inhibition | + | 0.7945 | 79.45% |
| CYP2C9 inhibition | - | 0.5323 | 53.23% |
| CYP2C19 inhibition | + | 0.7110 | 71.10% |
| CYP2D6 inhibition | - | 0.5251 | 52.51% |
| CYP1A2 inhibition | + | 0.8420 | 84.20% |
| CYP2C8 inhibition | + | 0.7754 | 77.54% |
| CYP inhibitory promiscuity | + | 0.8739 | 87.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5887 | 58.87% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8707 | 87.07% |
| Skin irritation | - | 0.8055 | 80.55% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8687 | 86.87% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5143 | 51.43% |
| skin sensitisation | - | 0.8295 | 82.95% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8304 | 83.04% |
| Acute Oral Toxicity (c) | III | 0.5394 | 53.94% |
| Estrogen receptor binding | + | 0.9021 | 90.21% |
| Androgen receptor binding | + | 0.6076 | 60.76% |
| Thyroid receptor binding | + | 0.7714 | 77.14% |
| Glucocorticoid receptor binding | + | 0.8637 | 86.37% |
| Aromatase binding | + | 0.5975 | 59.75% |
| PPAR gamma | + | 0.6559 | 65.59% |
| Honey bee toxicity | - | 0.8142 | 81.42% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9513 | 95.13% |
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 | 93.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.66% | 95.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.06% | 95.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.65% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.51% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.70% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.61% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.04% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.73% | 98.59% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.39% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.97% | 89.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.50% | 91.71% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.32% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.99% | 96.95% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.56% | 93.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.34% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 638577 |
| LOTUS | LTS0034615 |
| wikiData | Q77375295 |