2-Amino-4-(4-methoxyphenyl)-1-methyl-1H-imidazole-5-sulfonic acid
| Internal ID | 21031bf8-5894-4179-9921-6b348024d3c4 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Phenylimidazoles |
| IUPAC Name | 2-amino-5-(4-methoxyphenyl)-3-methylimidazole-4-sulfonic acid |
| SMILES (Canonical) | CN1C(=C(N=C1N)C2=CC=C(C=C2)OC)S(=O)(=O)O |
| SMILES (Isomeric) | CN1C(=C(N=C1N)C2=CC=C(C=C2)OC)S(=O)(=O)O |
| InChI | InChI=1S/C11H13N3O4S/c1-14-10(19(15,16)17)9(13-11(14)12)7-3-5-8(18-2)6-4-7/h3-6H,1-2H3,(H2,12,13)(H,15,16,17) |
| InChI Key | XNUZTNJZFSQVKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13N3O4S |
| Molecular Weight | 283.31 g/mol |
| Exact Mass | 283.06267708 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 2-Amino-4-(4-methoxyphenyl)-1-methyl-1H-imidazole-5-sulfonic acid |
| DTXSID00582917 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6589 | 65.89% |
| Caco-2 | + | 0.6392 | 63.92% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.3940 | 39.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9772 | 97.72% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7796 | 77.96% |
| P-glycoprotein inhibitior | - | 0.9388 | 93.88% |
| P-glycoprotein substrate | - | 0.9017 | 90.17% |
| CYP3A4 substrate | - | 0.5075 | 50.75% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.9594 | 95.94% |
| CYP2C9 inhibition | - | 0.7636 | 76.36% |
| CYP2C19 inhibition | - | 0.8011 | 80.11% |
| CYP2D6 inhibition | - | 0.8971 | 89.71% |
| CYP1A2 inhibition | - | 0.7514 | 75.14% |
| CYP2C8 inhibition | - | 0.8830 | 88.30% |
| CYP inhibitory promiscuity | - | 0.8921 | 89.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7192 | 71.92% |
| Carcinogenicity (trinary) | Non-required | 0.5605 | 56.05% |
| Eye corrosion | - | 0.9512 | 95.12% |
| Eye irritation | - | 0.7286 | 72.86% |
| Skin irritation | - | 0.7812 | 78.12% |
| Skin corrosion | - | 0.9005 | 90.05% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5177 | 51.77% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8815 | 88.15% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7363 | 73.63% |
| Acute Oral Toxicity (c) | III | 0.5383 | 53.83% |
| Estrogen receptor binding | + | 0.7158 | 71.58% |
| Androgen receptor binding | + | 0.8134 | 81.34% |
| Thyroid receptor binding | + | 0.6623 | 66.23% |
| Glucocorticoid receptor binding | + | 0.6270 | 62.70% |
| Aromatase binding | + | 0.5838 | 58.38% |
| PPAR gamma | + | 0.6097 | 60.97% |
| Honey bee toxicity | - | 0.9685 | 96.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9242 | 92.42% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.46% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.94% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.33% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.87% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.32% | 96.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.39% | 87.67% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.23% | 86.92% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.12% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.19% | 98.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.02% | 96.67% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.45% | 93.31% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 85.06% | 91.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.64% | 93.65% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.71% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.58% | 99.15% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.01% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.18% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16104598 |
| LOTUS | LTS0270943 |
| wikiData | Q82474425 |