1,4-Dihydro-4-oxo-6-(phenylmethyl)-3-pyridinecarboxamide
| Internal ID | c2a6f077-95a1-467a-a006-88cd8f04e4dd |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides > Nicotinamides |
| IUPAC Name | 6-benzyl-4-oxo-1H-pyridine-3-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12N2O2/c14-13(17)11-8-15-10(7-12(11)16)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,17)(H,15,16) |
| InChI Key | RUUZDCZRFRLJFC-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C13H12N2O2 |
| Molecular Weight | 228.25 g/mol |
| Exact Mass | 228.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 72.20 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 6-Benzyl-4-oxo-1,4-dihydropyridine-3-carboxamide |
| 6-benzyl-4-oxo-1H-pyridine-3-carboxamide |
| 773855-60-0 |
| CHEMBL3745791 |
| DTXSID30471380 |
| CHEBI:133846 |
| AKOS030542941 |
| (6-benzyl-4-oxo-1,4-dihydropyridin-3-yl)-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.6739 | 67.39% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.4700 | 47.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7165 | 71.65% |
| P-glycoprotein inhibitior | - | 0.9420 | 94.20% |
| P-glycoprotein substrate | - | 0.8943 | 89.43% |
| CYP3A4 substrate | - | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.6581 | 65.81% |
| CYP2C9 inhibition | - | 0.8277 | 82.77% |
| CYP2C19 inhibition | - | 0.8854 | 88.54% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | + | 0.5177 | 51.77% |
| CYP2C8 inhibition | - | 0.8144 | 81.44% |
| CYP inhibitory promiscuity | - | 0.5458 | 54.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9605 | 96.05% |
| Skin irritation | - | 0.8669 | 86.69% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.8070 | 80.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6971 | 69.71% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8977 | 89.77% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8753 | 87.53% |
| Acute Oral Toxicity (c) | III | 0.6534 | 65.34% |
| Estrogen receptor binding | + | 0.8125 | 81.25% |
| Androgen receptor binding | + | 0.6524 | 65.24% |
| Thyroid receptor binding | + | 0.5680 | 56.80% |
| Glucocorticoid receptor binding | + | 0.7260 | 72.60% |
| Aromatase binding | + | 0.9334 | 93.34% |
| PPAR gamma | + | 0.6253 | 62.53% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.8975 | 89.75% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.76% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.35% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.83% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.33% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.17% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11736320 |
| LOTUS | LTS0256390 |
| wikiData | Q77424763 |