Versiquinazoline F
| Internal ID | 38a38b78-7d2e-4740-9c79-025b3b55a078 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (4S)-4-[[(8S,14R)-13-oxospiro[9-oxa-1,11-diazatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-triene-12,1'-cyclopropane]-8-yl]methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H21N5O4/c31-20-18(29-19(12-26-20)27-16-7-3-1-5-14(16)21(29)32)11-25-15-6-2-4-8-17(15)30-22(25)28(13-34-25)24(9-10-24)23(30)33/h1-8,18,22H,9-13H2,(H,26,31)/t18-,22+,25-/m0/s1 |
| InChI Key | PJFYDXKXWJTWNE-FKRCVWNDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H21N5O4 |
| Molecular Weight | 455.50 g/mol |
| Exact Mass | 455.15935417 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL4059719 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.8883 | 88.83% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5503 | 55.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8859 | 88.59% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9728 | 97.28% |
| P-glycoprotein inhibitior | + | 0.8495 | 84.95% |
| P-glycoprotein substrate | + | 0.5546 | 55.46% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 0.7901 | 79.01% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | + | 0.7953 | 79.53% |
| CYP2C9 inhibition | + | 0.5088 | 50.88% |
| CYP2C19 inhibition | - | 0.5668 | 56.68% |
| CYP2D6 inhibition | - | 0.7413 | 74.13% |
| CYP1A2 inhibition | + | 0.6474 | 64.74% |
| CYP2C8 inhibition | + | 0.6894 | 68.94% |
| CYP inhibitory promiscuity | + | 0.6540 | 65.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9762 | 97.62% |
| Skin irritation | - | 0.7875 | 78.75% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3964 | 39.64% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | - | 0.8720 | 87.20% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5588 | 55.88% |
| Acute Oral Toxicity (c) | III | 0.5929 | 59.29% |
| Estrogen receptor binding | + | 0.7968 | 79.68% |
| Androgen receptor binding | + | 0.7514 | 75.14% |
| Thyroid receptor binding | + | 0.5773 | 57.73% |
| Glucocorticoid receptor binding | + | 0.6531 | 65.31% |
| Aromatase binding | + | 0.5703 | 57.03% |
| PPAR gamma | + | 0.8166 | 81.66% |
| Honey bee toxicity | - | 0.7580 | 75.80% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6483 | 64.83% |
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 | 95.84% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.01% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 92.18% | 96.39% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.34% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.13% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.50% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.30% | 94.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.19% | 89.44% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.57% | 98.59% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 85.40% | 80.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.29% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.89% | 95.83% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.55% | 93.40% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 82.18% | 87.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.11% | 100.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.45% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137637201 |
| LOTUS | LTS0255476 |
| wikiData | Q105209926 |