2-[[(2S,3R)-2,3-dihydroxy-2-methyl-3-(4-oxo-1H-quinazolin-2-yl)butanoyl]amino]benzamide
| Internal ID | 24188982-8e87-4a95-81fd-73275567b101 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 2-[[(2S,3R)-2,3-dihydroxy-2-methyl-3-(4-oxo-1H-quinazolin-2-yl)butanoyl]amino]benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20N4O5/c1-19(28,17-22-14-10-6-4-8-12(14)16(26)24-17)20(2,29)18(27)23-13-9-5-3-7-11(13)15(21)25/h3-10,28-29H,1-2H3,(H2,21,25)(H,23,27)(H,22,24,26)/t19-,20-/m1/s1 |
| InChI Key | KYKOXPRKACLASR-WOJBJXKFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20N4O5 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.14336975 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[[(2S,3R)-2,3-dihydroxy-2-methyl-3-(4-oxo-1H-quinazolin-2-yl)butanoyl]amino]benzamide](https://plantaedb.com/storage/docs/compounds/2023/11/2-2s3r-23-dihydroxy-2-methyl-3-4-oxo-1h-quinazolin-2-ylbutanoylaminobenzamide.jpg "2D Structure of 2-[[(2S,3R)-2,3-dihydroxy-2-methyl-3-(4-oxo-1H-quinazolin-2-yl)butanoyl]amino]benzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8463 | 84.63% |
| Caco-2 | - | 0.7531 | 75.31% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4464 | 44.64% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9280 | 92.80% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6152 | 61.52% |
| P-glycoprotein inhibitior | - | 0.6939 | 69.39% |
| P-glycoprotein substrate | - | 0.5421 | 54.21% |
| CYP3A4 substrate | + | 0.5576 | 55.76% |
| CYP2C9 substrate | - | 0.7875 | 78.75% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.9482 | 94.82% |
| CYP2C9 inhibition | - | 0.7672 | 76.72% |
| CYP2C19 inhibition | - | 0.7983 | 79.83% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.7540 | 75.40% |
| CYP2C8 inhibition | + | 0.7105 | 71.05% |
| CYP inhibitory promiscuity | - | 0.8998 | 89.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6191 | 61.91% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9588 | 95.88% |
| Skin irritation | - | 0.8447 | 84.47% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5265 | 52.65% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6049 | 60.49% |
| skin sensitisation | - | 0.9056 | 90.56% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4754 | 47.54% |
| Acute Oral Toxicity (c) | III | 0.4946 | 49.46% |
| Estrogen receptor binding | + | 0.6845 | 68.45% |
| Androgen receptor binding | + | 0.7290 | 72.90% |
| Thyroid receptor binding | + | 0.5651 | 56.51% |
| Glucocorticoid receptor binding | + | 0.5916 | 59.16% |
| Aromatase binding | + | 0.6266 | 62.66% |
| PPAR gamma | + | 0.6490 | 64.90% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.6341 | 63.41% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.38% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.92% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.72% | 87.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.94% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.38% | 94.45% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 85.52% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.13% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.12% | 81.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.34% | 94.45% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.57% | 81.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.82% | 96.67% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.25% | 92.29% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.61% | 95.56% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.12% | 85.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.45% | 94.73% |
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 | 102367955 |
| LOTUS | LTS0251621 |
| wikiData | Q105147756 |