Benzenesulfonic acid, 2,5-dichloro-4-[4-[2-(4-dodecylphenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, sodium salt (1:1)
| Internal ID | 517d6e6b-c771-4e7b-bfc6-c9cf90449634 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | sodium 2,5-dichloro-4-[4-[(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36Cl2N4O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)31-32-27-20(2)33-34(28(27)35)25-18-24(30)26(19-23(25)29)39(36,37)38;/h14-19,27H,3-13H2,1-2H3,(H,36,37,38);/q;+1/p-1 |
| InChI Key | KLJZTSSCSBOTLK-UHFFFAOYSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35Cl2N4NaO4S |
| Molecular Weight | 617.60 g/mol |
| Exact Mass | 616.1653765 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| Benzenesulfonic acid, 2,5-dichloro-4-(4-((4-dodecylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, sodium salt |
| Benzenesulfonic acid, 2,5-dichloro-4-(4-(2-(4-dodecylphenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, sodium salt (1:1) |
| Benzenesulfonic acid, 2,5-dichloro-4-[4-[(4-dodecylphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, sodium salt |
| Benzenesulfonic acid, 2,5-dichloro-4-[4-[2-(4-dodecylphenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, sodium salt (1:1) |
| RefChem:564102 |
| DTXCID801025360 |
| 52584-47-1 |
| sodium;2,5-dichloro-4-[4-[(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate |
| EINECS 258-026-5 |
| DTXSID00635437 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of Benzenesulfonic acid, 2,5-dichloro-4-[4-[2-(4-dodecylphenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, sodium salt (1:1)](https://plantaedb.com/storage/docs/compounds/2023/07/3b1abd10-2693-11ee-9200-9d86a068d00b.jpg "2D Structure of Benzenesulfonic acid, 2,5-dichloro-4-[4-[2-(4-dodecylphenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, sodium salt (1:1)")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9027 | 90.27% |
| Caco-2 | - | 0.8256 | 82.56% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.5984 | 59.84% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8213 | 82.13% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9805 | 98.05% |
| P-glycoprotein inhibitior | + | 0.7501 | 75.01% |
| P-glycoprotein substrate | - | 0.5135 | 51.35% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.6631 | 66.31% |
| CYP2C9 inhibition | - | 0.6155 | 61.55% |
| CYP2C19 inhibition | - | 0.5743 | 57.43% |
| CYP2D6 inhibition | - | 0.8360 | 83.60% |
| CYP1A2 inhibition | - | 0.7244 | 72.44% |
| CYP2C8 inhibition | + | 0.6215 | 62.15% |
| CYP inhibitory promiscuity | - | 0.7095 | 70.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5673 | 56.73% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | - | 0.9458 | 94.58% |
| Skin irritation | - | 0.7680 | 76.80% |
| Skin corrosion | - | 0.9124 | 91.24% |
| Ames mutagenesis | - | 0.5598 | 55.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4145 | 41.45% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8373 | 83.73% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5793 | 57.93% |
| Acute Oral Toxicity (c) | III | 0.5691 | 56.91% |
| Estrogen receptor binding | + | 0.6535 | 65.35% |
| Androgen receptor binding | - | 0.5115 | 51.15% |
| Thyroid receptor binding | + | 0.5468 | 54.68% |
| Glucocorticoid receptor binding | + | 0.6088 | 60.88% |
| Aromatase binding | + | 0.5915 | 59.15% |
| PPAR gamma | + | 0.6354 | 63.54% |
| Honey bee toxicity | - | 0.8598 | 85.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7234 | 72.34% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.95% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.91% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.60% | 94.73% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 97.56% | 95.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.64% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.06% | 95.56% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.16% | 90.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.31% | 96.90% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.73% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.72% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.59% | 89.63% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 90.67% | 88.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.66% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.63% | 92.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.43% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.25% | 97.21% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 88.99% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.62% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.30% | 89.34% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.24% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.49% | 96.00% |
| CHEMBL240 | Q12809 | HERG | 85.21% | 89.76% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 84.66% | 85.40% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 84.58% | 91.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.10% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.58% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.47% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.92% | 95.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.81% | 100.00% |
| CHEMBL1795185 | Q58F21 | Bromodomain testis-specific protein | 80.77% | 89.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.74% | 98.59% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.38% | 96.00% |
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