9-Methoxy-6-(2-methoxycarbonyl-2,4-dimethyl-3,5-dioxoheptyl)phenazine-1-carboxylic acid
| Internal ID | 023907a8-d2ca-4fcd-9c62-b706abed9de9 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 9-methoxy-6-(2-methoxycarbonyl-2,4-dimethyl-3,5-dioxoheptyl)phenazine-1-carboxylic acid |
| SMILES (Canonical) | CCC(=O)C(C)C(=O)C(C)(CC1=CC=C(C2=NC3=C(C=CC=C3N=C12)C(=O)O)OC)C(=O)OC |
| SMILES (Isomeric) | CCC(=O)C(C)C(=O)C(C)(CC1=CC=C(C2=NC3=C(C=CC=C3N=C12)C(=O)O)OC)C(=O)OC |
| InChI | InChI=1S/C25H26N2O7/c1-6-17(28)13(2)22(29)25(3,24(32)34-5)12-14-10-11-18(33-4)21-19(14)26-16-9-7-8-15(23(30)31)20(16)27-21/h7-11,13H,6,12H2,1-5H3,(H,30,31) |
| InChI Key | HWZCUZITBNGTFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26N2O7 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.17400117 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | - | 0.6902 | 69.02% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5783 | 57.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9232 | 92.32% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9867 | 98.67% |
| P-glycoprotein inhibitior | + | 0.8262 | 82.62% |
| P-glycoprotein substrate | + | 0.6063 | 60.63% |
| CYP3A4 substrate | + | 0.5615 | 56.15% |
| CYP2C9 substrate | - | 0.5779 | 57.79% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.9313 | 93.13% |
| CYP2C9 inhibition | - | 0.8988 | 89.88% |
| CYP2C19 inhibition | - | 0.8461 | 84.61% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.7113 | 71.13% |
| CYP2C8 inhibition | + | 0.6874 | 68.74% |
| CYP inhibitory promiscuity | - | 0.8573 | 85.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8750 | 87.50% |
| Carcinogenicity (trinary) | Non-required | 0.5596 | 55.96% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9322 | 93.22% |
| Skin irritation | - | 0.8255 | 82.55% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5151 | 51.51% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6343 | 63.43% |
| skin sensitisation | - | 0.8957 | 89.57% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6066 | 60.66% |
| Acute Oral Toxicity (c) | III | 0.6634 | 66.34% |
| Estrogen receptor binding | + | 0.7745 | 77.45% |
| Androgen receptor binding | + | 0.8110 | 81.10% |
| Thyroid receptor binding | + | 0.6110 | 61.10% |
| Glucocorticoid receptor binding | + | 0.7495 | 74.95% |
| Aromatase binding | + | 0.6118 | 61.18% |
| PPAR gamma | + | 0.7328 | 73.28% |
| Honey bee toxicity | - | 0.8154 | 81.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.7252 | 72.52% |
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 | 95.90% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.27% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.88% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.70% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.93% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.90% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.99% | 99.23% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 90.30% | 95.39% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.04% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.54% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.46% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.49% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.76% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.58% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.60% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.06% | 81.11% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 81.94% | 98.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.65% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.79% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 45380208 |
| LOTUS | LTS0031758 |
| wikiData | Q104168484 |