10-[2-(4-Hydroxyphenyl)ethylimino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
| Internal ID | ca27d017-5df3-4052-85d7-db128f8331dd |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 10-[2-(4-hydroxyphenyl)ethylimino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19N3O2/c1-22-9-7-13-11-21-18-17(13)16(22)10-15(19(18)24)20-8-6-12-2-4-14(23)5-3-12/h2-5,10-11,21,23H,6-9H2,1H3 |
| InChI Key | KFWPNGYLHMEGCY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H19N3O2 |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.147726857 g/mol |
| Topological Polar Surface Area (TPSA) | 68.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10-[2-(4-Hydroxyphenyl)ethylimino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/775d2cc0-8255-11ee-b1de-074b7fcfde4c.jpg "2D Structure of 10-[2-(4-Hydroxyphenyl)ethylimino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9604 | 96.04% |
| Caco-2 | - | 0.5873 | 58.73% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6752 | 67.52% |
| OATP2B1 inhibitior | - | 0.7127 | 71.27% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8303 | 83.03% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.6607 | 66.07% |
| CYP3A4 substrate | + | 0.6130 | 61.30% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.6868 | 68.68% |
| CYP3A4 inhibition | + | 0.5836 | 58.36% |
| CYP2C9 inhibition | - | 0.8324 | 83.24% |
| CYP2C19 inhibition | - | 0.8321 | 83.21% |
| CYP2D6 inhibition | - | 0.5460 | 54.60% |
| CYP1A2 inhibition | - | 0.5235 | 52.35% |
| CYP2C8 inhibition | - | 0.6375 | 63.75% |
| CYP inhibitory promiscuity | + | 0.6537 | 65.37% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6198 | 61.98% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | - | 0.7417 | 74.17% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6827 | 68.27% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8408 | 84.08% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7711 | 77.11% |
| Acute Oral Toxicity (c) | III | 0.5414 | 54.14% |
| Estrogen receptor binding | + | 0.8516 | 85.16% |
| Androgen receptor binding | + | 0.7635 | 76.35% |
| Thyroid receptor binding | + | 0.6947 | 69.47% |
| Glucocorticoid receptor binding | + | 0.8359 | 83.59% |
| Aromatase binding | + | 0.7225 | 72.25% |
| PPAR gamma | + | 0.6651 | 66.51% |
| Honey bee toxicity | - | 0.7656 | 76.56% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8505 | 85.05% |
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 | 99.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.47% | 98.59% |
| CHEMBL240 | Q12809 | HERG | 93.33% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.61% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.14% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.69% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.50% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.31% | 95.93% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.05% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.15% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.74% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.11% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.59% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.99% | 92.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.77% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.17% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.06% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.53% | 91.71% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.18% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136772952 |
| LOTUS | LTS0233523 |
| wikiData | Q104400670 |