Diplamine
| Internal ID | d5a432bf-31f5-43a2-8065-76d5572849b8 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridones > Pyrido[2,3,4-kl]acridones |
| IUPAC Name | N-[2-(11-methylsulfanyl-12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide |
| SMILES (Canonical) | CC(=O)NCCC1=C(C(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)SC |
| SMILES (Isomeric) | CC(=O)NCCC1=C(C(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)SC |
| InChI | InChI=1S/C20H17N3O2S/c1-11(24)21-9-8-14-17-16-13(12-5-3-4-6-15(12)23-17)7-10-22-18(16)19(25)20(14)26-2/h3-7,10H,8-9H2,1-2H3,(H,21,24) |
| InChI Key | VAGAHQGPIKRLLK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H17N3O2S |
| Molecular Weight | 363.40 g/mol |
| Exact Mass | 363.10414797 g/mol |
| Topological Polar Surface Area (TPSA) | 97.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 123794-30-9 |
| Diplamine A |
| CHEMBL124579 |
| DTXSID80154095 |
| Acetamide, N-(2-(5-(methylthio)-4-oxo-4H-pyrido(2,3,4-kl)acridin-6-yl)ethyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.7227 | 72.27% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4735 | 47.35% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9161 | 91.61% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8967 | 89.67% |
| P-glycoprotein inhibitior | + | 0.5864 | 58.64% |
| P-glycoprotein substrate | + | 0.5205 | 52.05% |
| CYP3A4 substrate | + | 0.6265 | 62.65% |
| CYP2C9 substrate | - | 0.6176 | 61.76% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | + | 0.5453 | 54.53% |
| CYP2C9 inhibition | + | 0.6778 | 67.78% |
| CYP2C19 inhibition | + | 0.6176 | 61.76% |
| CYP2D6 inhibition | - | 0.7371 | 73.71% |
| CYP1A2 inhibition | + | 0.7529 | 75.29% |
| CYP2C8 inhibition | + | 0.7360 | 73.60% |
| CYP inhibitory promiscuity | + | 0.8000 | 80.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9897 | 98.97% |
| Skin irritation | - | 0.7705 | 77.05% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8302 | 83.02% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8397 | 83.97% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5513 | 55.13% |
| Acute Oral Toxicity (c) | III | 0.5959 | 59.59% |
| Estrogen receptor binding | + | 0.7764 | 77.64% |
| Androgen receptor binding | + | 0.8414 | 84.14% |
| Thyroid receptor binding | + | 0.5581 | 55.81% |
| Glucocorticoid receptor binding | + | 0.7745 | 77.45% |
| Aromatase binding | - | 0.5462 | 54.62% |
| PPAR gamma | + | 0.8551 | 85.51% |
| Honey bee toxicity | - | 0.8747 | 87.47% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.5930 | 59.30% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.16% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.41% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.19% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.09% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.39% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.27% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.25% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.07% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.82% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.39% | 96.39% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.96% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.34% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.63% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.16% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 83.04% | 89.76% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.00% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.52% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 180207 |
| LOTUS | LTS0095150 |
| wikiData | Q83021229 |