2-Bromo-5-(3-methylbut-2-enyl)phenazin-1-one
| Internal ID | 0df87ad4-4bf6-4275-aeaa-54a6042f36ab |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 2-bromo-5-(3-methylbut-2-enyl)phenazin-1-one |
| SMILES (Canonical) | CC(=CCN1C2=CC=CC=C2N=C3C1=CC=C(C3=O)Br)C |
| SMILES (Isomeric) | CC(=CCN1C2=CC=CC=C2N=C3C1=CC=C(C3=O)Br)C |
| InChI | InChI=1S/C17H15BrN2O/c1-11(2)9-10-20-14-6-4-3-5-13(14)19-16-15(20)8-7-12(18)17(16)21/h3-9H,10H2,1-2H3 |
| InChI Key | SPXDZPBINDWJSY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H15BrN2O |
| Molecular Weight | 343.20 g/mol |
| Exact Mass | 342.03678 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8147 | 81.47% |
| Blood Brain Barrier | + | 0.8787 | 87.87% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6572 | 65.72% |
| OATP2B1 inhibitior | - | 0.7115 | 71.15% |
| OATP1B1 inhibitior | + | 0.9386 | 93.86% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6067 | 60.67% |
| BSEP inhibitior | + | 0.8838 | 88.38% |
| P-glycoprotein inhibitior | - | 0.6090 | 60.90% |
| P-glycoprotein substrate | - | 0.8691 | 86.91% |
| CYP3A4 substrate | + | 0.5220 | 52.20% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | - | 0.6628 | 66.28% |
| CYP2C9 inhibition | + | 0.6284 | 62.84% |
| CYP2C19 inhibition | + | 0.6136 | 61.36% |
| CYP2D6 inhibition | - | 0.7240 | 72.40% |
| CYP1A2 inhibition | + | 0.7755 | 77.55% |
| CYP2C8 inhibition | - | 0.6695 | 66.95% |
| CYP inhibitory promiscuity | + | 0.9604 | 96.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8948 | 89.48% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.8813 | 88.13% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9038 | 90.38% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6840 | 68.40% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8069 | 80.69% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6300 | 63.00% |
| Acute Oral Toxicity (c) | III | 0.6517 | 65.17% |
| Estrogen receptor binding | + | 0.9467 | 94.67% |
| Androgen receptor binding | - | 0.5123 | 51.23% |
| Thyroid receptor binding | + | 0.7880 | 78.80% |
| Glucocorticoid receptor binding | + | 0.9703 | 97.03% |
| Aromatase binding | + | 0.8568 | 85.68% |
| PPAR gamma | + | 0.9494 | 94.94% |
| Honey bee toxicity | - | 0.9274 | 92.74% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9274 | 92.74% |
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 | 95.17% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.90% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.92% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.31% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.19% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.25% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.97% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.65% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.14% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.35% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.07% | 89.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.85% | 91.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.02% | 96.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.75% | 89.44% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.05% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.58% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 132570350 |
| LOTUS | LTS0148930 |
| wikiData | Q75067964 |