N-[6-(5,6-dibromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide
| Internal ID | b6e27ce0-22d4-40ea-a570-467135fc2b00 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | N-[6-(5,6-dibromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide |
| SMILES (Canonical) | CC(=O)NC1=NCCC(N1)C2=CN(C3=CC(=C(C=C32)Br)Br)OC |
| SMILES (Isomeric) | CC(=O)NC1=NCCC(N1)C2=CN(C3=CC(=C(C=C32)Br)Br)OC |
| InChI | InChI=1S/C15H16Br2N4O2/c1-8(22)19-15-18-4-3-13(20-15)10-7-21(23-2)14-6-12(17)11(16)5-9(10)14/h5-7,13H,3-4H2,1-2H3,(H2,18,19,20,22) |
| InChI Key | NWRCBLLWFSPUMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16Br2N4O2 |
| Molecular Weight | 444.12 g/mol |
| Exact Mass | 443.96195 g/mol |
| Topological Polar Surface Area (TPSA) | 67.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of N-[6-(5,6-dibromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-6-56-dibromo-1-methoxyindol-3-yl-1456-tetrahydropyrimidin-2-ylacetamide.jpg "2D Structure of N-[6-(5,6-dibromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.6210 | 62.10% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6652 | 66.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4713 | 47.13% |
| P-glycoprotein inhibitior | - | 0.8186 | 81.86% |
| P-glycoprotein substrate | + | 0.5525 | 55.25% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.7969 | 79.69% |
| CYP3A4 inhibition | + | 0.7530 | 75.30% |
| CYP2C9 inhibition | - | 0.6094 | 60.94% |
| CYP2C19 inhibition | - | 0.5687 | 56.87% |
| CYP2D6 inhibition | - | 0.7961 | 79.61% |
| CYP1A2 inhibition | + | 0.5261 | 52.61% |
| CYP2C8 inhibition | - | 0.7431 | 74.31% |
| CYP inhibitory promiscuity | + | 0.5136 | 51.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5157 | 51.57% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9954 | 99.54% |
| Skin irritation | - | 0.7795 | 77.95% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7768 | 77.68% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6961 | 69.61% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5987 | 59.87% |
| Acute Oral Toxicity (c) | III | 0.5876 | 58.76% |
| Estrogen receptor binding | + | 0.5456 | 54.56% |
| Androgen receptor binding | + | 0.5555 | 55.55% |
| Thyroid receptor binding | + | 0.8021 | 80.21% |
| Glucocorticoid receptor binding | + | 0.7691 | 76.91% |
| Aromatase binding | + | 0.7224 | 72.24% |
| PPAR gamma | + | 0.7089 | 70.89% |
| Honey bee toxicity | - | 0.9114 | 91.14% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8805 | 88.05% |
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 | 98.77% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.96% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.89% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.82% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.74% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.69% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.61% | 97.50% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 83.89% | 95.52% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.69% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
| CHEMBL240 | Q12809 | HERG | 83.25% | 89.76% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.17% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.29% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.51% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16718387 |
| LOTUS | LTS0183635 |
| wikiData | Q105186772 |