Varamine B
| Internal ID | 96b9123b-fff5-4ad3-97c4-c7e305a0554a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines |
| IUPAC Name | N-[2-(12-methoxy-11-methylsulfanyl-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-10-yl)ethyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21N3O2S/c1-12(25)22-10-9-15-18-17-14(13-6-4-5-7-16(13)24-18)8-11-23-19(17)20(26-2)21(15)27-3/h4-8,11,24H,9-10H2,1-3H3,(H,22,25) |
| InChI Key | ZXFLZRXTBNTTBT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H21N3O2S |
| Molecular Weight | 379.50 g/mol |
| Exact Mass | 379.13544809 g/mol |
| Topological Polar Surface Area (TPSA) | 88.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 122093-16-7 |
| DTXSID80924078 |
| Acetamide, N-(2-(4-methoxy-5-(methylthio)-7H-pyrido(2,3,4-kl)acridin-6-yl)ethyl)- |
| N-{2-[4-Methoxy-5-(methylsulfanyl)-7H-pyrido[2,3,4-kl]acridin-6-yl]ethyl}ethanimidic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7081 | 70.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8834 | 88.34% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8794 | 87.94% |
| P-glycoprotein inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein substrate | + | 0.7289 | 72.89% |
| CYP3A4 substrate | + | 0.6538 | 65.38% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8141 | 81.41% |
| CYP3A4 inhibition | + | 0.6662 | 66.62% |
| CYP2C9 inhibition | + | 0.5057 | 50.57% |
| CYP2C19 inhibition | + | 0.7726 | 77.26% |
| CYP2D6 inhibition | - | 0.5969 | 59.69% |
| CYP1A2 inhibition | + | 0.7196 | 71.96% |
| CYP2C8 inhibition | + | 0.7959 | 79.59% |
| CYP inhibitory promiscuity | + | 0.7852 | 78.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6312 | 63.12% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9817 | 98.17% |
| Skin irritation | - | 0.7731 | 77.31% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8859 | 88.59% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8285 | 82.85% |
| Acute Oral Toxicity (c) | III | 0.6234 | 62.34% |
| Estrogen receptor binding | + | 0.7669 | 76.69% |
| Androgen receptor binding | + | 0.8214 | 82.14% |
| Thyroid receptor binding | + | 0.7827 | 78.27% |
| Glucocorticoid receptor binding | + | 0.8088 | 80.88% |
| Aromatase binding | - | 0.6102 | 61.02% |
| PPAR gamma | + | 0.8456 | 84.56% |
| Honey bee toxicity | - | 0.8064 | 80.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5544 | 55.44% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.71% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 98.58% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.49% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.26% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.57% | 98.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.41% | 95.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 90.91% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.49% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.03% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.09% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.75% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.52% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.31% | 94.73% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 83.96% | 93.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.94% | 80.96% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.63% | 97.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.41% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.23% | 94.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.13% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.69% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.19% | 95.50% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.23% | 95.48% |
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 | 180092 |
| LOTUS | LTS0132234 |
| wikiData | Q82898204 |