Aurantiomide A
| Internal ID | 2f669f3c-e59b-48df-b596-6edbacd5ecdd |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 3-[(1R,4S)-1-methoxy-1-(2-methylpropyl)-3,6-dioxo-2,4-dihydropyrazino[2,1-b]quinazolin-4-yl]propanamide |
| SMILES (Canonical) | CC(C)CC1(C2=NC3=CC=CC=C3C(=O)N2C(C(=O)N1)CCC(=O)N)OC |
| SMILES (Isomeric) | CC(C)C[C@]1(C2=NC3=CC=CC=C3C(=O)N2[C@H](C(=O)N1)CCC(=O)N)OC |
| InChI | InChI=1S/C19H24N4O4/c1-11(2)10-19(27-3)18-21-13-7-5-4-6-12(13)17(26)23(18)14(16(25)22-19)8-9-15(20)24/h4-7,11,14H,8-10H2,1-3H3,(H2,20,24)(H,22,25)/t14-,19+/m0/s1 |
| InChI Key | YQGOVBHFRUCFDP-IFXJQAMLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24N4O4 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.17975526 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| DTXSID101045597 |
| 915190-85-1 |
| 3-[(1R,4S)-1-methoxy-1-(2-methylpropyl)-3,6-dioxo-2,4-dihydropyrazino[2,1-b]quinazolin-4-yl]propanamide |
| 3-((1R,4S)-1-methoxy-1-(2-methylpropyl)-3,6-dioxo-2,4-dihydropyrazino(2,1-b)quinazolin-4-yl)propanamide |
| RefChem:115592 |
| DTXCID901527521 |
| CHEMBL437875 |
| CHEBI:217313 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9734 | 97.34% |
| Caco-2 | - | 0.5562 | 55.62% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3820 | 38.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.7641 | 76.41% |
| P-glycoprotein inhibitior | - | 0.5175 | 51.75% |
| P-glycoprotein substrate | + | 0.5456 | 54.56% |
| CYP3A4 substrate | + | 0.6374 | 63.74% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | + | 0.5512 | 55.12% |
| CYP2C9 inhibition | - | 0.8000 | 80.00% |
| CYP2C19 inhibition | - | 0.6490 | 64.90% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.5623 | 56.23% |
| CYP2C8 inhibition | + | 0.6455 | 64.55% |
| CYP inhibitory promiscuity | - | 0.6544 | 65.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6372 | 63.72% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9961 | 99.61% |
| Skin irritation | - | 0.8125 | 81.25% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3840 | 38.40% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5981 | 59.81% |
| skin sensitisation | - | 0.8998 | 89.98% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8109 | 81.09% |
| Acute Oral Toxicity (c) | III | 0.6133 | 61.33% |
| Estrogen receptor binding | - | 0.4782 | 47.82% |
| Androgen receptor binding | + | 0.6445 | 64.45% |
| Thyroid receptor binding | - | 0.5118 | 51.18% |
| Glucocorticoid receptor binding | + | 0.6214 | 62.14% |
| Aromatase binding | + | 0.5857 | 58.57% |
| PPAR gamma | + | 0.6269 | 62.69% |
| Honey bee toxicity | - | 0.8293 | 82.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.5136 | 51.36% |
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 | 98.75% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.54% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.08% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.84% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.69% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.48% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.73% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.23% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.98% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16681444 |
| LOTUS | LTS0250817 |
| wikiData | Q105352216 |