S-(2-Amino-4-(4-methoxyphenyl)-1-methyl-1H-imidazol-5-yl) O-hydrogen sulfothioate
| Internal ID | 36534eeb-c206-422e-9b3e-06608dfd11dc |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Phenylimidazoles |
| IUPAC Name | 2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfosulfanylimidazole |
| SMILES (Canonical) | CN1C(=C(N=C1N)C2=CC=C(C=C2)OC)SS(=O)(=O)O |
| SMILES (Isomeric) | CN1C(=C(N=C1N)C2=CC=C(C=C2)OC)SS(=O)(=O)O |
| InChI | InChI=1S/C11H13N3O4S2/c1-14-10(19-20(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 | CCJRKLGKLWSYTN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H13N3O4S2 |
| Molecular Weight | 315.40 g/mol |
| Exact Mass | 315.03474825 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 921987-39-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6584 | 65.84% |
| Caco-2 | + | 0.6207 | 62.07% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.3786 | 37.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9657 | 96.57% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6573 | 65.73% |
| P-glycoprotein inhibitior | - | 0.9229 | 92.29% |
| P-glycoprotein substrate | - | 0.8408 | 84.08% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.8774 | 87.74% |
| CYP3A4 inhibition | - | 0.9299 | 92.99% |
| CYP2C9 inhibition | - | 0.7127 | 71.27% |
| CYP2C19 inhibition | - | 0.7506 | 75.06% |
| CYP2D6 inhibition | - | 0.8896 | 88.96% |
| CYP1A2 inhibition | - | 0.7124 | 71.24% |
| CYP2C8 inhibition | - | 0.7993 | 79.93% |
| CYP inhibitory promiscuity | - | 0.8467 | 84.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6492 | 64.92% |
| Carcinogenicity (trinary) | Non-required | 0.5355 | 53.55% |
| Eye corrosion | - | 0.9598 | 95.98% |
| Eye irritation | - | 0.8031 | 80.31% |
| Skin irritation | - | 0.7716 | 77.16% |
| Skin corrosion | - | 0.9000 | 90.00% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4725 | 47.25% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8677 | 86.77% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6214 | 62.14% |
| Acute Oral Toxicity (c) | III | 0.5427 | 54.27% |
| Estrogen receptor binding | + | 0.7265 | 72.65% |
| Androgen receptor binding | + | 0.7599 | 75.99% |
| Thyroid receptor binding | - | 0.5126 | 51.26% |
| Glucocorticoid receptor binding | + | 0.7705 | 77.05% |
| Aromatase binding | + | 0.5710 | 57.10% |
| PPAR gamma | + | 0.7659 | 76.59% |
| Honey bee toxicity | - | 0.9317 | 93.17% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9517 | 95.17% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.10% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.02% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.25% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.67% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.35% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.57% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.16% | 94.42% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.60% | 81.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.69% | 96.67% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.78% | 93.31% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.12% | 86.92% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 83.43% | 91.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.34% | 99.15% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.89% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.63% | 93.65% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.30% | 95.69% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 80.23% | 94.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.11% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16104601 |
| LOTUS | LTS0071018 |
| wikiData | Q104953404 |