4-amino-N-(2-oxo-1H-pyrimidin-6-yl)benzamide
| Internal ID | c70cd339-2054-4d1b-b266-2e5a4ff6909c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives |
| IUPAC Name | 4-amino-N-(2-oxo-1H-pyrimidin-6-yl)benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10N4O2/c12-8-3-1-7(2-4-8)10(16)14-9-5-6-13-11(17)15-9/h1-6H,12H2,(H2,13,14,15,16,17) |
| InChI Key | JZEHXFWASKZXON-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H10N4O2 |
| Molecular Weight | 230.22 g/mol |
| Exact Mass | 230.08037557 g/mol |
| Topological Polar Surface Area (TPSA) | 96.60 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 7472-62-0 |
| DTXSID20322776 |
| NSC-402018 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.6492 | 64.92% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4677 | 46.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9687 | 96.87% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8160 | 81.60% |
| P-glycoprotein inhibitior | - | 0.9546 | 95.46% |
| P-glycoprotein substrate | - | 0.7108 | 71.08% |
| CYP3A4 substrate | - | 0.5992 | 59.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8467 | 84.67% |
| CYP3A4 inhibition | - | 0.9726 | 97.26% |
| CYP2C9 inhibition | - | 0.9342 | 93.42% |
| CYP2C19 inhibition | - | 0.9009 | 90.09% |
| CYP2D6 inhibition | - | 0.9783 | 97.83% |
| CYP1A2 inhibition | - | 0.9093 | 90.93% |
| CYP2C8 inhibition | - | 0.8369 | 83.69% |
| CYP inhibitory promiscuity | - | 0.9715 | 97.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7323 | 73.23% |
| Carcinogenicity (trinary) | Non-required | 0.4932 | 49.32% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8616 | 86.16% |
| Skin irritation | - | 0.8337 | 83.37% |
| Skin corrosion | - | 0.9804 | 98.04% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7751 | 77.51% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9438 | 94.38% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4717 | 47.17% |
| Acute Oral Toxicity (c) | III | 0.6211 | 62.11% |
| Estrogen receptor binding | + | 0.7759 | 77.59% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.5887 | 58.87% |
| Glucocorticoid receptor binding | + | 0.5809 | 58.09% |
| Aromatase binding | + | 0.8745 | 87.45% |
| PPAR gamma | - | 0.5841 | 58.41% |
| Honey bee toxicity | - | 0.9871 | 98.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8033 | 80.33% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.58% | 89.34% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.78% | 81.11% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 90.99% | 95.48% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 89.84% | 95.20% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.14% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.43% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.13% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.99% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.12% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.70% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.30% | 90.71% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.73% | 87.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.62% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.43% | 86.33% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.75% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.82% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 344879 |
| LOTUS | LTS0264185 |
| wikiData | Q82081521 |