SB 212305
| Internal ID | 13d73f9e-14bb-41bd-b9c8-bd351a6821b7 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 8-(2-acetamido-2-carboxyethyl)sulfanyl-7-hydroxy-6-methoxycarbonylphenazine-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H17N3O8S/c1-8(24)21-12(19(28)29)7-32-13-6-11-16(14(17(13)25)20(30)31-2)22-10-5-3-4-9(18(26)27)15(10)23-11/h3-6,12,25H,7H2,1-2H3,(H,21,24)(H,26,27)(H,28,29) |
| InChI Key | OASZWJLWTQFSBQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H17N3O8S |
| Molecular Weight | 459.40 g/mol |
| Exact Mass | 459.07363568 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| SB-212305 |
| RefChem:931335 |
| 170591-56-7 |
| 8-(2-acetamido-2-carboxyethyl)sulfanyl-7-hydroxy-6-methoxycarbonylphenazine-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5499 | 54.99% |
| Caco-2 | - | 0.8957 | 89.57% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6556 | 65.56% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.8685 | 86.85% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9149 | 91.49% |
| BSEP inhibitior | + | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | - | 0.5517 | 55.17% |
| P-glycoprotein substrate | + | 0.5186 | 51.86% |
| CYP3A4 substrate | + | 0.5735 | 57.35% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.8267 | 82.67% |
| CYP2C9 inhibition | - | 0.6640 | 66.40% |
| CYP2C19 inhibition | - | 0.6982 | 69.82% |
| CYP2D6 inhibition | - | 0.8312 | 83.12% |
| CYP1A2 inhibition | + | 0.5202 | 52.02% |
| CYP2C8 inhibition | + | 0.7471 | 74.71% |
| CYP inhibitory promiscuity | - | 0.6828 | 68.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6043 | 60.43% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9252 | 92.52% |
| Skin irritation | - | 0.8124 | 81.24% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8149 | 81.49% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7680 | 76.80% |
| skin sensitisation | - | 0.8945 | 89.45% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5794 | 57.94% |
| Acute Oral Toxicity (c) | III | 0.6358 | 63.58% |
| Estrogen receptor binding | + | 0.6938 | 69.38% |
| Androgen receptor binding | + | 0.7677 | 76.77% |
| Thyroid receptor binding | - | 0.5077 | 50.77% |
| Glucocorticoid receptor binding | + | 0.6870 | 68.70% |
| Aromatase binding | + | 0.5613 | 56.13% |
| PPAR gamma | + | 0.7102 | 71.02% |
| Honey bee toxicity | - | 0.8707 | 87.07% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7548 | 75.48% |
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 | 98.74% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.64% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.73% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.62% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.07% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.21% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.15% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.00% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.83% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.46% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.41% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.85% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.31% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.10% | 99.15% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.90% | 87.67% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.47% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.38% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.29% | 95.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.66% | 97.50% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.64% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135405005 |
| LOTUS | LTS0211670 |
| wikiData | Q77369851 |