N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-1H-pyrrole-2-carboxamide
| Internal ID | 2314a3b0-8469-44c2-bb65-63c80316c330 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | C1=CNC(=C1)C(=O)NCCC=C2C(=O)NC(=N2)N |
| SMILES (Isomeric) | C1=CNC(=C1)C(=O)NCCC=C2C(=O)NC(=N2)N |
| InChI | InChI=1S/C11H13N5O2/c12-11-15-8(10(18)16-11)4-2-6-14-9(17)7-3-1-5-13-7/h1,3-5,13H,2,6H2,(H,14,17)(H3,12,15,16,18) |
| InChI Key | ANXUYAZHBNSEBP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13N5O2 |
| Molecular Weight | 247.25 g/mol |
| Exact Mass | 247.10692467 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-2-amino-5-oxo-1h-imidazol-4-ylidenepropyl-1h-pyrrole-2-carboxamide.jpg "2D Structure of N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9708 | 97.08% |
| Caco-2 | + | 0.4923 | 49.23% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9417 | 94.17% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.6009 | 60.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8562 | 85.62% |
| P-glycoprotein inhibitior | - | 0.9614 | 96.14% |
| P-glycoprotein substrate | + | 0.5148 | 51.48% |
| CYP3A4 substrate | - | 0.5399 | 53.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | - | 0.7825 | 78.25% |
| CYP2C9 inhibition | - | 0.8107 | 81.07% |
| CYP2C19 inhibition | - | 0.8245 | 82.45% |
| CYP2D6 inhibition | - | 0.8974 | 89.74% |
| CYP1A2 inhibition | - | 0.6898 | 68.98% |
| CYP2C8 inhibition | - | 0.8168 | 81.68% |
| CYP inhibitory promiscuity | - | 0.9379 | 93.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9787 | 97.87% |
| Skin irritation | - | 0.7685 | 76.85% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4644 | 46.44% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8406 | 84.06% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7172 | 71.72% |
| Acute Oral Toxicity (c) | III | 0.5887 | 58.87% |
| Estrogen receptor binding | - | 0.5797 | 57.97% |
| Androgen receptor binding | - | 0.7776 | 77.76% |
| Thyroid receptor binding | - | 0.6425 | 64.25% |
| Glucocorticoid receptor binding | - | 0.8057 | 80.57% |
| Aromatase binding | - | 0.5489 | 54.89% |
| PPAR gamma | - | 0.6957 | 69.57% |
| Honey bee toxicity | - | 0.9303 | 93.03% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.9088 | 90.88% |
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 | 96.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.87% | 83.82% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 91.83% | 95.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.72% | 89.67% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.34% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.40% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.34% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.15% | 89.34% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 82.72% | 89.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.18% | 98.59% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.97% | 80.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.95% | 92.88% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.13% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162872042 |
| LOTUS | LTS0204679 |
| wikiData | Q104915491 |