N-[(6R)-6-(5-bromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide
| Internal ID | 5bcb6850-941e-4113-a5d5-9bbd2231dd95 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | N-[(6R)-6-(5-bromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide |
| SMILES (Canonical) | CC(=O)NC1=NCCC(N1)C2=CN(C3=C2C=C(C=C3)Br)OC |
| SMILES (Isomeric) | CC(=O)NC1=NCC[C@@H](N1)C2=CN(C3=C2C=C(C=C3)Br)OC |
| InChI | InChI=1S/C15H17BrN4O2/c1-9(21)18-15-17-6-5-13(19-15)12-8-20(22-2)14-4-3-10(16)7-11(12)14/h3-4,7-8,13H,5-6H2,1-2H3,(H2,17,18,19,21)/t13-/m1/s1 |
| InChI Key | PNPNLBSBVMICFT-CYBMUJFWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H17BrN4O2 |
| Molecular Weight | 365.22 g/mol |
| Exact Mass | 364.05349 g/mol |
| Topological Polar Surface Area (TPSA) | 67.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of N-[(6R)-6-(5-bromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-6r-6-5-bromo-1-methoxyindol-3-yl-1456-tetrahydropyrimidin-2-ylacetamide.jpg "2D Structure of N-[(6R)-6-(5-bromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.7440 | 74.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6275 | 62.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9280 | 92.80% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6575 | 65.75% |
| P-glycoprotein inhibitior | - | 0.8636 | 86.36% |
| P-glycoprotein substrate | + | 0.5067 | 50.67% |
| CYP3A4 substrate | + | 0.6639 | 66.39% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.7969 | 79.69% |
| CYP3A4 inhibition | + | 0.7480 | 74.80% |
| CYP2C9 inhibition | - | 0.6011 | 60.11% |
| CYP2C19 inhibition | - | 0.5506 | 55.06% |
| CYP2D6 inhibition | - | 0.8009 | 80.09% |
| CYP1A2 inhibition | + | 0.5435 | 54.35% |
| CYP2C8 inhibition | - | 0.5628 | 56.28% |
| CYP inhibitory promiscuity | + | 0.5814 | 58.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5021 | 50.21% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9968 | 99.68% |
| Skin irritation | - | 0.7786 | 77.86% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8019 | 80.19% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6461 | 64.61% |
| skin sensitisation | - | 0.8406 | 84.06% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6218 | 62.18% |
| Acute Oral Toxicity (c) | III | 0.5927 | 59.27% |
| Estrogen receptor binding | - | 0.7127 | 71.27% |
| Androgen receptor binding | + | 0.6527 | 65.27% |
| Thyroid receptor binding | + | 0.7572 | 75.72% |
| Glucocorticoid receptor binding | + | 0.6503 | 65.03% |
| Aromatase binding | + | 0.6246 | 62.46% |
| PPAR gamma | + | 0.6816 | 68.16% |
| Honey bee toxicity | - | 0.9020 | 90.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5247 | 52.47% |
| Fish aquatic toxicity | + | 0.8034 | 80.34% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.65% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.20% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.79% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.17% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.15% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.89% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.47% | 94.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.47% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.04% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.68% | 89.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.49% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.21% | 97.50% |
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 | 162874497 |
| LOTUS | LTS0236562 |
| wikiData | Q105212103 |