N-(9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)acetamide
| Internal ID | d792cb1c-8ada-42a7-9472-d40eb1aebabe |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | N-(9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)acetamide |
| SMILES (Canonical) | CCCCC1C(CC2CCC3=C2C1=NC(=N3)NC(=O)C)C |
| SMILES (Isomeric) | CCCCC1C(CC2CCC3=C2C1=NC(=N3)NC(=O)C)C |
| InChI | InChI=1S/C17H25N3O/c1-4-5-6-13-10(2)9-12-7-8-14-15(12)16(13)20-17(19-14)18-11(3)21/h10,12-13H,4-9H2,1-3H3,(H,18,19,20,21) |
| InChI Key | KHNYJODJKIAHFB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25N3O |
| Molecular Weight | 287.40 g/mol |
| Exact Mass | 287.199762429 g/mol |
| Topological Polar Surface Area (TPSA) | 54.90 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-(9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-9-butyl-10-methyl-57-diazatricyclo6310412dodeca-41257-trien-6-ylacetamide.jpg "2D Structure of N-(9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.7958 | 79.58% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5255 | 52.55% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.8823 | 88.23% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6031 | 60.31% |
| P-glycoprotein inhibitior | - | 0.6474 | 64.74% |
| P-glycoprotein substrate | + | 0.5901 | 59.01% |
| CYP3A4 substrate | + | 0.5919 | 59.19% |
| CYP2C9 substrate | + | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | - | 0.7626 | 76.26% |
| CYP2C9 inhibition | + | 0.5483 | 54.83% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8423 | 84.23% |
| CYP1A2 inhibition | + | 0.5705 | 57.05% |
| CYP2C8 inhibition | - | 0.6079 | 60.79% |
| CYP inhibitory promiscuity | + | 0.7916 | 79.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6094 | 60.94% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3697 | 36.97% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | - | 0.8521 | 85.21% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6451 | 64.51% |
| Acute Oral Toxicity (c) | II | 0.4583 | 45.83% |
| Estrogen receptor binding | - | 0.5941 | 59.41% |
| Androgen receptor binding | + | 0.6989 | 69.89% |
| Thyroid receptor binding | + | 0.5691 | 56.91% |
| Glucocorticoid receptor binding | + | 0.7476 | 74.76% |
| Aromatase binding | - | 0.5207 | 52.07% |
| PPAR gamma | + | 0.6100 | 61.00% |
| Honey bee toxicity | - | 0.9678 | 96.78% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.10% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.28% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.81% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.16% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.13% | 96.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.74% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.36% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.34% | 96.90% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.82% | 97.64% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.14% | 91.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.59% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.57% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.03% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.72% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.30% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.24% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85257049 |
| LOTUS | LTS0189716 |
| wikiData | Q105141251 |