Pontemazine B
| Internal ID | 93917f3c-25cd-4f6b-be39-837ed8332a8c |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 6-[(2-carbamoylanilino)methyl]-9-methoxyphenazine-1-carboxylic acid |
| SMILES (Canonical) | COC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)O)CNC4=CC=CC=C4C(=O)N |
| SMILES (Isomeric) | COC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)O)CNC4=CC=CC=C4C(=O)N |
| InChI | InChI=1S/C22H18N4O4/c1-30-17-10-9-12(11-24-15-7-3-2-5-13(15)21(23)27)18-20(17)26-19-14(22(28)29)6-4-8-16(19)25-18/h2-10,24H,11H2,1H3,(H2,23,27)(H,28,29) |
| InChI Key | AITTUGLNHIAIHC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H18N4O4 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13280507 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL3629056 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6806 | 68.06% |
| Caco-2 | - | 0.8044 | 80.44% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4063 | 40.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9535 | 95.35% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8734 | 87.34% |
| P-glycoprotein inhibitior | + | 0.6279 | 62.79% |
| P-glycoprotein substrate | + | 0.5611 | 56.11% |
| CYP3A4 substrate | - | 0.5274 | 52.74% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.7308 | 73.08% |
| CYP2C9 inhibition | - | 0.5306 | 53.06% |
| CYP2C19 inhibition | - | 0.6905 | 69.05% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | + | 0.5850 | 58.50% |
| CYP2C8 inhibition | + | 0.8256 | 82.56% |
| CYP inhibitory promiscuity | - | 0.5760 | 57.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9026 | 90.26% |
| Carcinogenicity (trinary) | Non-required | 0.6475 | 64.75% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9667 | 96.67% |
| Skin irritation | - | 0.8512 | 85.12% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5566 | 55.66% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9307 | 93.07% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6470 | 64.70% |
| Acute Oral Toxicity (c) | III | 0.7126 | 71.26% |
| Estrogen receptor binding | + | 0.8554 | 85.54% |
| Androgen receptor binding | + | 0.8293 | 82.93% |
| Thyroid receptor binding | + | 0.6474 | 64.74% |
| Glucocorticoid receptor binding | + | 0.7410 | 74.10% |
| Aromatase binding | - | 0.5705 | 57.05% |
| PPAR gamma | + | 0.7613 | 76.13% |
| Honey bee toxicity | - | 0.8724 | 87.24% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.6719 | 67.19% |
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 |
|---|---|---|---|---|
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.21% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.95% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.72% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.37% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.32% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.28% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.37% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.69% | 95.50% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 88.33% | 85.83% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.47% | 83.82% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.77% | 94.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.31% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.92% | 87.67% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.55% | 96.67% |
| CHEMBL5028 | O14672 | ADAM10 | 82.82% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.57% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.38% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.33% | 93.04% |
| CHEMBL4179 | P45984 | c-Jun N-terminal kinase 2 | 80.18% | 90.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.09% | 94.73% |
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 | 122193982 |
| LOTUS | LTS0006609 |
| wikiData | Q103816158 |