N-[(2R,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-methoxypropyl]-4-bromo-1H-pyrrole-2-carboxamide
| Internal ID | f30b9ab2-4516-4d03-83ba-bc52ac892b97 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | N-[(2R,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-methoxypropyl]-4-bromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | COC(CNC(=O)C1=CC(=CN1)Br)C=C2C(=O)NC(=N2)N |
| SMILES (Isomeric) | CO[C@@H](CNC(=O)C1=CC(=CN1)Br)/C=C\2/C(=O)NC(=N2)N |
| InChI | InChI=1S/C12H14BrN5O3/c1-21-7(3-9-11(20)18-12(14)17-9)5-16-10(19)8-2-6(13)4-15-8/h2-4,7,15H,5H2,1H3,(H,16,19)(H3,14,17,18,20)/b9-3-/t7-/m1/s1 |
| InChI Key | DHVHCVPLBFBHND-LVWLXAFTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14BrN5O3 |
| Molecular Weight | 356.18 g/mol |
| Exact Mass | 355.02800 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of N-[(2R,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-methoxypropyl]-4-bromo-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2r3z-3-2-amino-5-oxo-1h-imidazol-4-ylidene-2-methoxypropyl-4-bromo-1h-pyrrole-2-carboxamide.jpg "2D Structure of N-[(2R,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-methoxypropyl]-4-bromo-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9588 | 95.88% |
| Caco-2 | - | 0.6271 | 62.71% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5735 | 57.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.6809 | 68.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6367 | 63.67% |
| P-glycoprotein inhibitior | - | 0.9113 | 91.13% |
| P-glycoprotein substrate | + | 0.5867 | 58.67% |
| CYP3A4 substrate | + | 0.5359 | 53.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8616 | 86.16% |
| CYP3A4 inhibition | - | 0.8836 | 88.36% |
| CYP2C9 inhibition | - | 0.7079 | 70.79% |
| CYP2C19 inhibition | - | 0.6719 | 67.19% |
| CYP2D6 inhibition | - | 0.8944 | 89.44% |
| CYP1A2 inhibition | - | 0.6151 | 61.51% |
| CYP2C8 inhibition | - | 0.7424 | 74.24% |
| CYP inhibitory promiscuity | - | 0.8646 | 86.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7309 | 73.09% |
| Carcinogenicity (trinary) | Non-required | 0.5244 | 52.44% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9816 | 98.16% |
| Skin irritation | - | 0.7757 | 77.57% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7199 | 71.99% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7306 | 73.06% |
| skin sensitisation | - | 0.8239 | 82.39% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7240 | 72.40% |
| Acute Oral Toxicity (c) | III | 0.5838 | 58.38% |
| Estrogen receptor binding | - | 0.4883 | 48.83% |
| Androgen receptor binding | - | 0.6544 | 65.44% |
| Thyroid receptor binding | + | 0.5934 | 59.34% |
| Glucocorticoid receptor binding | - | 0.5300 | 53.00% |
| Aromatase binding | + | 0.5303 | 53.03% |
| PPAR gamma | + | 0.5543 | 55.43% |
| Honey bee toxicity | - | 0.8002 | 80.02% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.5420 | 54.20% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.81% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.55% | 89.34% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.65% | 85.30% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.56% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.17% | 90.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.33% | 83.10% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 85.15% | 89.49% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.88% | 80.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.88% | 80.96% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.27% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.89% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.67% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.44% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.10% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.94% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.55% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.10% | 96.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.66% | 89.67% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.56% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163190895 |
| LOTUS | LTS0138283 |
| wikiData | Q104980880 |