[6-[(2-Hydroxy-5-oxocyclopenten-1-yl)carbamoyl]-4-methoxyphenazin-1-yl]methyl 2-(dimethylamino)-3-hydroxypropanoate
| Internal ID | 020a710a-d273-4e82-b54b-8c2daf5a8b9f |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | [6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]-4-methoxyphenazin-1-yl]methyl 2-(dimethylamino)-3-hydroxypropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26N4O7/c1-29(2)16(11-30)25(34)36-12-13-7-10-19(35-3)23-20(13)26-15-6-4-5-14(21(15)27-23)24(33)28-22-17(31)8-9-18(22)32/h4-7,10,16,30-31H,8-9,11-12H2,1-3H3,(H,28,33) |
| InChI Key | BIVSRYXMBIOALO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26N4O7 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.18014918 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [6-[(2-Hydroxy-5-oxocyclopenten-1-yl)carbamoyl]-4-methoxyphenazin-1-yl]methyl 2-(dimethylamino)-3-hydroxypropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c3262ea0-8624-11ee-920e-d7c52e304d17.jpg "2D Structure of [6-[(2-Hydroxy-5-oxocyclopenten-1-yl)carbamoyl]-4-methoxyphenazin-1-yl]methyl 2-(dimethylamino)-3-hydroxypropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8832 | 88.32% |
| Caco-2 | - | 0.8426 | 84.26% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6426 | 64.26% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8149 | 81.49% |
| BSEP inhibitior | + | 0.9659 | 96.59% |
| P-glycoprotein inhibitior | + | 0.7630 | 76.30% |
| P-glycoprotein substrate | + | 0.6931 | 69.31% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7819 | 78.19% |
| CYP3A4 inhibition | - | 0.6882 | 68.82% |
| CYP2C9 inhibition | - | 0.8364 | 83.64% |
| CYP2C19 inhibition | - | 0.8229 | 82.29% |
| CYP2D6 inhibition | - | 0.8586 | 85.86% |
| CYP1A2 inhibition | - | 0.8075 | 80.75% |
| CYP2C8 inhibition | + | 0.6455 | 64.55% |
| CYP inhibitory promiscuity | - | 0.7280 | 72.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5865 | 58.65% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | - | 0.7764 | 77.64% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4861 | 48.61% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8803 | 88.03% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5588 | 55.88% |
| Acute Oral Toxicity (c) | III | 0.6362 | 63.62% |
| Estrogen receptor binding | + | 0.6567 | 65.67% |
| Androgen receptor binding | + | 0.7986 | 79.86% |
| Thyroid receptor binding | + | 0.5231 | 52.31% |
| Glucocorticoid receptor binding | + | 0.7519 | 75.19% |
| Aromatase binding | + | 0.6432 | 64.32% |
| PPAR gamma | + | 0.6464 | 64.64% |
| Honey bee toxicity | - | 0.8311 | 83.11% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7349 | 73.49% |
| Fish aquatic toxicity | + | 0.7828 | 78.28% |
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 |
|---|---|---|---|---|
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.38% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.45% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.84% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.95% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.31% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.06% | 90.20% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 91.64% | 85.83% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 90.59% | 95.39% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.27% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.00% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.02% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.26% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.14% | 94.73% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.59% | 97.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.12% | 93.04% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.92% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.19% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.16% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.22% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 153274332 |
| LOTUS | LTS0103770 |
| wikiData | Q103816783 |