5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid
| Internal ID | 7d58939b-e0a4-406e-a6ff-849f5b3f43f0 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 5-acetyl-10H-phenazine-1-carboxylic acid |
| SMILES (Canonical) | CC(=O)N1C2=CC=CC=C2NC3=C(C=CC=C31)C(=O)O |
| SMILES (Isomeric) | CC(=O)N1C2=CC=CC=C2NC3=C(C=CC=C31)C(=O)O |
| InChI | InChI=1S/C15H12N2O3/c1-9(18)17-12-7-3-2-6-11(12)16-14-10(15(19)20)5-4-8-13(14)17/h2-8,16H,1H3,(H,19,20) |
| InChI Key | OTRRZLYYKZUVRM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H12N2O3 |
| Molecular Weight | 268.27 g/mol |
| Exact Mass | 268.08479225 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL3233852 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7659 | 76.59% |
| Caco-2 | + | 0.7397 | 73.97% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8063 | 80.63% |
| OATP2B1 inhibitior | - | 0.8639 | 86.39% |
| OATP1B1 inhibitior | + | 0.9597 | 95.97% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9135 | 91.35% |
| BSEP inhibitior | + | 0.5753 | 57.53% |
| P-glycoprotein inhibitior | - | 0.9297 | 92.97% |
| P-glycoprotein substrate | - | 0.8673 | 86.73% |
| CYP3A4 substrate | - | 0.6526 | 65.26% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.9043 | 90.43% |
| CYP3A4 inhibition | - | 0.8592 | 85.92% |
| CYP2C9 inhibition | - | 0.8427 | 84.27% |
| CYP2C19 inhibition | - | 0.8764 | 87.64% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.6462 | 64.62% |
| CYP2C8 inhibition | - | 0.8970 | 89.70% |
| CYP inhibitory promiscuity | - | 0.8801 | 88.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9026 | 90.26% |
| Carcinogenicity (trinary) | Non-required | 0.6187 | 61.87% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.7535 | 75.35% |
| Skin irritation | - | 0.7857 | 78.57% |
| Skin corrosion | - | 0.9698 | 96.98% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8877 | 88.77% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6467 | 64.67% |
| skin sensitisation | - | 0.9284 | 92.84% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5391 | 53.91% |
| Acute Oral Toxicity (c) | III | 0.5356 | 53.56% |
| Estrogen receptor binding | + | 0.8030 | 80.30% |
| Androgen receptor binding | + | 0.6339 | 63.39% |
| Thyroid receptor binding | + | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | + | 0.9081 | 90.81% |
| Aromatase binding | + | 0.7631 | 76.31% |
| PPAR gamma | + | 0.8008 | 80.08% |
| Honey bee toxicity | - | 0.9741 | 97.41% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7797 | 77.97% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.81% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.87% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.94% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.05% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.56% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.45% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.29% | 93.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.33% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.41% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86302560 |
| LOTUS | LTS0163727 |
| wikiData | Q77518925 |