N-[2-[(2S)-2-hydroxy-4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),5,8,10,12(20),13,15,17-nonaen-2-yl]ethyl]propanamide
| Internal ID | 97b80cdd-497d-441a-be43-62b9e526033c |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines |
| IUPAC Name | N-[2-[(2S)-2-hydroxy-4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),5,8,10,12(20),13,15,17-nonaen-2-yl]ethyl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18N4O2S/c1-2-15(26)22-10-8-21(27)19-16-13(12-5-3-4-6-14(12)25-19)7-9-23-17(16)18-20(21)28-11-24-18/h3-7,9,11,27H,2,8,10H2,1H3,(H,22,26)/t21-/m0/s1 |
| InChI Key | KUCCLEBOZAZSDY-NRFANRHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18N4O2S |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.11504700 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[2-[(2S)-2-hydroxy-4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),5,8,10,12(20),13,15,17-nonaen-2-yl]ethyl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/937f7b80-80b6-11ee-9b1f-afe912a498df.jpg "2D Structure of N-[2-[(2S)-2-hydroxy-4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),5,8,10,12(20),13,15,17-nonaen-2-yl]ethyl]propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.8402 | 84.02% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7422 | 74.22% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9039 | 90.39% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8896 | 88.96% |
| P-glycoprotein inhibitior | + | 0.6642 | 66.42% |
| P-glycoprotein substrate | + | 0.6352 | 63.52% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | + | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8274 | 82.74% |
| CYP3A4 inhibition | - | 0.6215 | 62.15% |
| CYP2C9 inhibition | - | 0.6013 | 60.13% |
| CYP2C19 inhibition | - | 0.6182 | 61.82% |
| CYP2D6 inhibition | - | 0.7464 | 74.64% |
| CYP1A2 inhibition | - | 0.6882 | 68.82% |
| CYP2C8 inhibition | + | 0.7857 | 78.57% |
| CYP inhibitory promiscuity | + | 0.5878 | 58.78% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6367 | 63.67% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9552 | 95.52% |
| Skin irritation | - | 0.7852 | 78.52% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8229 | 82.29% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6675 | 66.75% |
| skin sensitisation | - | 0.8299 | 82.99% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4682 | 46.82% |
| Acute Oral Toxicity (c) | III | 0.6422 | 64.22% |
| Estrogen receptor binding | + | 0.6863 | 68.63% |
| Androgen receptor binding | + | 0.7698 | 76.98% |
| Thyroid receptor binding | + | 0.6510 | 65.10% |
| Glucocorticoid receptor binding | + | 0.6793 | 67.93% |
| Aromatase binding | + | 0.5921 | 59.21% |
| PPAR gamma | + | 0.7769 | 77.69% |
| Honey bee toxicity | - | 0.8869 | 88.69% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.6346 | 63.46% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.95% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.95% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.85% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.49% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.13% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.41% | 95.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 93.37% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.22% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.50% | 93.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.70% | 95.50% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 88.14% | 95.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.19% | 96.67% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.34% | 97.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.95% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162976160 |
| LOTUS | LTS0220955 |
| wikiData | Q105146074 |