CID 162815992
| Internal ID | d2477e8f-450d-42e7-ae11-917e8969286d |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | |
| SMILES (Canonical) | C1CC12C(=O)N3C(N2)C4(CC5C(=O)NC(O4)C6=NC7=CC=CC=C7C(=O)N56)C8=CC=CC=C83 |
| SMILES (Isomeric) | C1CC12C(=O)N3C(N2)C4(CC5C(=O)NC(O4)C6=NC7=CC=CC=C7C(=O)N56)C8=CC=CC=C83 |
| InChI | InChI=1S/C24H19N5O4/c30-18-16-11-24(13-6-2-4-8-15(13)29-21(24)27-23(9-10-23)22(29)32)33-19(26-18)17-25-14-7-3-1-5-12(14)20(31)28(16)17/h1-8,16,19,21,27H,9-11H2,(H,26,30) |
| InChI Key | HMOZULVKWBXSPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H19N5O4 |
| Molecular Weight | 441.40 g/mol |
| Exact Mass | 441.14370410 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | - | 0.9029 | 90.29% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4000 | 40.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8387 | 83.87% |
| BSEP inhibitior | + | 0.8758 | 87.58% |
| P-glycoprotein inhibitior | + | 0.6639 | 66.39% |
| P-glycoprotein substrate | - | 0.5226 | 52.26% |
| CYP3A4 substrate | + | 0.6739 | 67.39% |
| CYP2C9 substrate | - | 0.6050 | 60.50% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.7425 | 74.25% |
| CYP2C9 inhibition | - | 0.6136 | 61.36% |
| CYP2C19 inhibition | - | 0.6433 | 64.33% |
| CYP2D6 inhibition | - | 0.8204 | 82.04% |
| CYP1A2 inhibition | - | 0.6166 | 61.66% |
| CYP2C8 inhibition | + | 0.6017 | 60.17% |
| CYP inhibitory promiscuity | - | 0.6848 | 68.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5756 | 57.56% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9783 | 97.83% |
| Skin irritation | - | 0.8079 | 80.79% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4642 | 46.42% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8753 | 87.53% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5052 | 50.52% |
| Acute Oral Toxicity (c) | III | 0.5289 | 52.89% |
| Estrogen receptor binding | + | 0.6105 | 61.05% |
| Androgen receptor binding | + | 0.7554 | 75.54% |
| Thyroid receptor binding | + | 0.5615 | 56.15% |
| Glucocorticoid receptor binding | + | 0.5897 | 58.97% |
| Aromatase binding | + | 0.5809 | 58.09% |
| PPAR gamma | + | 0.8175 | 81.75% |
| Honey bee toxicity | - | 0.8197 | 81.97% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6139 | 61.39% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 98.73% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.16% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.78% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.25% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 94.37% | 94.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.14% | 94.75% |
| CHEMBL204 | P00734 | Thrombin | 92.96% | 96.01% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.47% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.19% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.13% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.61% | 93.99% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 87.74% | 80.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.55% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.09% | 88.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.91% | 89.44% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.65% | 96.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.14% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.20% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.60% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.48% | 97.64% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.25% | 95.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.04% | 93.04% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.93% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.42% | 85.14% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.21% | 88.42% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.68% | 85.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.62% | 92.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.16% | 90.08% |
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 | 162815992 |
| LOTUS | LTS0165040 |
| wikiData | Q104168004 |