2-[(3S)-heptan-3-yl]-3H-quinazolin-4-one
| Internal ID | be68b748-0234-4f4c-8da9-c83fc7abb3b2 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 2-[(3S)-heptan-3-yl]-3H-quinazolin-4-one |
| SMILES (Canonical) | CCCCC(CC)C1=NC2=CC=CC=C2C(=O)N1 |
| SMILES (Isomeric) | CCCC[C@H](CC)C1=NC2=CC=CC=C2C(=O)N1 |
| InChI | InChI=1S/C15H20N2O/c1-3-5-8-11(4-2)14-16-13-10-7-6-9-12(13)15(18)17-14/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,17,18)/t11-/m0/s1 |
| InChI Key | DAQXBHJQHGIETF-NSHDSACASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20N2O |
| Molecular Weight | 244.33 g/mol |
| Exact Mass | 244.157563266 g/mol |
| Topological Polar Surface Area (TPSA) | 41.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[(3S)-heptan-3-yl]-3H-quinazolin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-3s-heptan-3-yl-3h-quinazolin-4-one.jpg "2D Structure of 2-[(3S)-heptan-3-yl]-3H-quinazolin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9318 | 93.18% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6405 | 64.05% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9062 | 90.62% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7279 | 72.79% |
| P-glycoprotein inhibitior | - | 0.9392 | 93.92% |
| P-glycoprotein substrate | - | 0.7641 | 76.41% |
| CYP3A4 substrate | - | 0.5116 | 51.16% |
| CYP2C9 substrate | - | 0.7443 | 74.43% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.9717 | 97.17% |
| CYP2C9 inhibition | - | 0.5647 | 56.47% |
| CYP2C19 inhibition | - | 0.6019 | 60.19% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | + | 0.8008 | 80.08% |
| CYP2C8 inhibition | - | 0.7719 | 77.19% |
| CYP inhibitory promiscuity | - | 0.5684 | 56.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6543 | 65.43% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.6892 | 68.92% |
| Skin irritation | - | 0.8319 | 83.19% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8178 | 81.78% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7158 | 71.58% |
| skin sensitisation | - | 0.8193 | 81.93% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6008 | 60.08% |
| Acute Oral Toxicity (c) | III | 0.5073 | 50.73% |
| Estrogen receptor binding | + | 0.5543 | 55.43% |
| Androgen receptor binding | - | 0.5554 | 55.54% |
| Thyroid receptor binding | + | 0.6322 | 63.22% |
| Glucocorticoid receptor binding | - | 0.6175 | 61.75% |
| Aromatase binding | - | 0.6270 | 62.70% |
| PPAR gamma | + | 0.5673 | 56.73% |
| Honey bee toxicity | - | 0.9776 | 97.76% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9423 | 94.23% |
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 | 98.39% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.32% | 93.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.15% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.25% | 99.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.07% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.57% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.38% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.52% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.16% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.81% | 91.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.57% | 93.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.56% | 91.81% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.27% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.27% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.41% | 95.50% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 82.09% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.84% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.74% | 94.75% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.13% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.45% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.09% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136078576 |
| LOTUS | LTS0203549 |
| wikiData | Q104973874 |