Saroclazine B
| Internal ID | 8528e022-af48-4762-b3ff-03147b087aeb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3R,6R)-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26N2O3S2/c1-13(2)10-11-24-15-8-6-14(7-9-15)12-19(26-5)18(23)21(3)17(25-4)16(22)20-19/h6-10,17H,11-12H2,1-5H3,(H,20,22)/t17-,19-/m1/s1 |
| InChI Key | KYNWNEIOVRAUFT-IEBWSBKVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26N2O3S2 |
| Molecular Weight | 394.60 g/mol |
| Exact Mass | 394.13848504 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9308 | 93.08% |
| Caco-2 | - | 0.5686 | 56.86% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5083 | 50.83% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9253 | 92.53% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7899 | 78.99% |
| BSEP inhibitior | + | 0.8689 | 86.89% |
| P-glycoprotein inhibitior | - | 0.4397 | 43.97% |
| P-glycoprotein substrate | - | 0.6129 | 61.29% |
| CYP3A4 substrate | + | 0.6364 | 63.64% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.6200 | 62.00% |
| CYP2C9 inhibition | - | 0.5336 | 53.36% |
| CYP2C19 inhibition | + | 0.5365 | 53.65% |
| CYP2D6 inhibition | - | 0.8659 | 86.59% |
| CYP1A2 inhibition | - | 0.5382 | 53.82% |
| CYP2C8 inhibition | - | 0.6830 | 68.30% |
| CYP inhibitory promiscuity | + | 0.7205 | 72.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8413 | 84.13% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9810 | 98.10% |
| Skin irritation | - | 0.7659 | 76.59% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4072 | 40.72% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6270 | 62.70% |
| skin sensitisation | - | 0.8421 | 84.21% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4590 | 45.90% |
| Acute Oral Toxicity (c) | III | 0.6196 | 61.96% |
| Estrogen receptor binding | + | 0.6613 | 66.13% |
| Androgen receptor binding | + | 0.7252 | 72.52% |
| Thyroid receptor binding | + | 0.6620 | 66.20% |
| Glucocorticoid receptor binding | + | 0.5500 | 55.00% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6919 | 69.19% |
| Honey bee toxicity | - | 0.7028 | 70.28% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9257 | 92.57% |
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 | 97.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.67% | 90.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.44% | 92.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.12% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.45% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.22% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.43% | 98.59% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.87% | 89.67% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.23% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.59% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.08% | 97.25% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.21% | 90.24% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.18% | 93.40% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.86% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.82% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.71% | 94.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.69% | 89.44% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.05% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684475 |
| LOTUS | LTS0140178 |
| wikiData | Q105147809 |