N-methyl-N-(2,10,16-trioxo-1,9,15-triazapentacyclo[17.6.1.03,8.011,15.020,25]hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl)acetamide
| Internal ID | ee441715-512e-4496-98df-34de952f4b2f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | N-methyl-N-(2,10,16-trioxo-1,9,15-triazapentacyclo[17.6.1.03,8.011,15.020,25]hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H26N4O4/c1-16(31)28(2)23-14-17-15-30(21-11-6-4-8-18(17)21)25(33)19-9-3-5-10-20(19)27-24(32)22-12-7-13-29(22)26(23)34/h3-6,8-11,15,22-23H,7,12-14H2,1-2H3,(H,27,32) |
| InChI Key | VSOGHCWPRMMCAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H26N4O4 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.19540532 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of N-methyl-N-(2,10,16-trioxo-1,9,15-triazapentacyclo[17.6.1.03,8.011,15.020,25]hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/08c7a9b0-8629-11ee-b915-e1fd338d7b6c.jpg "2D Structure of N-methyl-N-(2,10,16-trioxo-1,9,15-triazapentacyclo[17.6.1.03,8.011,15.020,25]hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9591 | 95.91% |
| Caco-2 | - | 0.6136 | 61.36% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6833 | 68.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8837 | 88.37% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7431 | 74.31% |
| BSEP inhibitior | + | 0.9677 | 96.77% |
| P-glycoprotein inhibitior | + | 0.8614 | 86.14% |
| P-glycoprotein substrate | + | 0.6628 | 66.28% |
| CYP3A4 substrate | + | 0.7231 | 72.31% |
| CYP2C9 substrate | + | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.5737 | 57.37% |
| CYP2C9 inhibition | - | 0.7311 | 73.11% |
| CYP2C19 inhibition | - | 0.7121 | 71.21% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | - | 0.8137 | 81.37% |
| CYP2C8 inhibition | - | 0.7210 | 72.10% |
| CYP inhibitory promiscuity | - | 0.6208 | 62.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6883 | 68.83% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9921 | 99.21% |
| Skin irritation | - | 0.8152 | 81.52% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8300 | 83.00% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6711 | 67.11% |
| skin sensitisation | - | 0.9190 | 91.90% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | III | 0.7096 | 70.96% |
| Estrogen receptor binding | - | 0.5167 | 51.67% |
| Androgen receptor binding | + | 0.6280 | 62.80% |
| Thyroid receptor binding | - | 0.5129 | 51.29% |
| Glucocorticoid receptor binding | + | 0.7108 | 71.08% |
| Aromatase binding | - | 0.5837 | 58.37% |
| PPAR gamma | + | 0.5901 | 59.01% |
| Honey bee toxicity | - | 0.8554 | 85.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.74% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.60% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.05% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.98% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.48% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.23% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.87% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.85% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.52% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.16% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.09% | 95.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.06% | 97.05% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.24% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 84.12% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.79% | 91.49% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.23% | 96.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.21% | 97.64% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.39% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.01% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.96% | 94.75% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.76% | 95.51% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.74% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.03% | 97.50% |
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 | 163012007 |
| LOTUS | LTS0034798 |
| wikiData | Q104199753 |