(E)-3-(7-methoxy-1-methylindol-3-yl)-N-[(E)-2-(1-methylindol-3-yl)ethenyl]prop-2-enamide
| Internal ID | 629e6c5c-5181-4569-8db9-9714b814e063 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > N-alkylindoles |
| IUPAC Name | (E)-3-(7-methoxy-1-methylindol-3-yl)-N-[(E)-2-(1-methylindol-3-yl)ethenyl]prop-2-enamide |
| SMILES (Canonical) | CN1C=C(C2=CC=CC=C21)C=CNC(=O)C=CC3=CN(C4=C3C=CC=C4OC)C |
| SMILES (Isomeric) | CN1C=C(C2=CC=CC=C21)/C=C/NC(=O)/C=C/C3=CN(C4=C3C=CC=C4OC)C |
| InChI | InChI=1S/C24H23N3O2/c1-26-15-18(19-7-4-5-9-21(19)26)13-14-25-23(28)12-11-17-16-27(2)24-20(17)8-6-10-22(24)29-3/h4-16H,1-3H3,(H,25,28)/b12-11+,14-13+ |
| InChI Key | YZBZTBDDEYRBSI-LDHFCIDVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H23N3O2 |
| Molecular Weight | 385.50 g/mol |
| Exact Mass | 385.17902698 g/mol |
| Topological Polar Surface Area (TPSA) | 48.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (E)-3-(7-methoxy-1-methylindol-3-yl)-N-[(E)-2-(1-methylindol-3-yl)ethenyl]prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/e-3-7-methoxy-1-methylindol-3-yl-n-e-2-1-methylindol-3-ylethenylprop-2-enamide.jpg "2D Structure of (E)-3-(7-methoxy-1-methylindol-3-yl)-N-[(E)-2-(1-methylindol-3-yl)ethenyl]prop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.6416 | 64.16% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5712 | 57.12% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8990 | 89.90% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8412 | 84.12% |
| BSEP inhibitior | + | 0.9330 | 93.30% |
| P-glycoprotein inhibitior | + | 0.8084 | 80.84% |
| P-glycoprotein substrate | - | 0.5094 | 50.94% |
| CYP3A4 substrate | + | 0.6634 | 66.34% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8419 | 84.19% |
| CYP3A4 inhibition | + | 0.7322 | 73.22% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5944 | 59.44% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | + | 0.8973 | 89.73% |
| CYP2C8 inhibition | + | 0.6726 | 67.26% |
| CYP inhibitory promiscuity | + | 0.8766 | 87.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.3846 | 38.46% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | - | 0.8409 | 84.09% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8470 | 84.70% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9229 | 92.29% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6087 | 60.87% |
| Nephrotoxicity | - | 0.7481 | 74.81% |
| Acute Oral Toxicity (c) | III | 0.5380 | 53.80% |
| Estrogen receptor binding | + | 0.7845 | 78.45% |
| Androgen receptor binding | + | 0.8485 | 84.85% |
| Thyroid receptor binding | + | 0.6845 | 68.45% |
| Glucocorticoid receptor binding | + | 0.7836 | 78.36% |
| Aromatase binding | + | 0.6780 | 67.80% |
| PPAR gamma | - | 0.4888 | 48.88% |
| Honey bee toxicity | - | 0.8690 | 86.90% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6543 | 65.43% |
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 | 97.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.63% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.93% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.09% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.74% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.31% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.67% | 89.00% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 87.50% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.21% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.84% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.70% | 93.99% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.97% | 85.83% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 81.13% | 95.39% |
| CHEMBL5028 | O14672 | ADAM10 | 80.32% | 97.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.13% | 89.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.08% | 90.20% |
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 | 10810134 |
| LOTUS | LTS0246120 |
| wikiData | Q105369113 |