Cyclo(S-Phe-S-Gln)
| Internal ID | 730c86e6-87a4-429a-9c6b-c690b0f185e2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H17N3O3/c15-12(18)7-6-10-13(19)17-11(14(20)16-10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,15,18)(H,16,20)(H,17,19)/t10-,11-/m0/s1 |
| InChI Key | HFJWATQNEDWZFR-QWRGUYRKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H17N3O3 |
| Molecular Weight | 275.30 g/mol |
| Exact Mass | 275.12699141 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9220 | 92.20% |
| Caco-2 | - | 0.7425 | 74.25% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6250 | 62.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9415 | 94.15% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8636 | 86.36% |
| BSEP inhibitior | - | 0.5631 | 56.31% |
| P-glycoprotein inhibitior | - | 0.9154 | 91.54% |
| P-glycoprotein substrate | - | 0.7603 | 76.03% |
| CYP3A4 substrate | - | 0.6248 | 62.48% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8142 | 81.42% |
| CYP3A4 inhibition | - | 0.8091 | 80.91% |
| CYP2C9 inhibition | - | 0.9313 | 93.13% |
| CYP2C19 inhibition | - | 0.8803 | 88.03% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.9382 | 93.82% |
| CYP2C8 inhibition | - | 0.8061 | 80.61% |
| CYP inhibitory promiscuity | - | 0.9596 | 95.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6986 | 69.86% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9969 | 99.69% |
| Skin irritation | - | 0.8048 | 80.48% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3774 | 37.74% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.9070 | 90.70% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8036 | 80.36% |
| Acute Oral Toxicity (c) | III | 0.6546 | 65.46% |
| Estrogen receptor binding | + | 0.5342 | 53.42% |
| Androgen receptor binding | - | 0.6496 | 64.96% |
| Thyroid receptor binding | - | 0.8016 | 80.16% |
| Glucocorticoid receptor binding | + | 0.5601 | 56.01% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | - | 0.5965 | 59.65% |
| Honey bee toxicity | - | 0.9589 | 95.89% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.9461 | 94.61% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.27% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.18% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 88.58% | 98.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.90% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.77% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.26% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.16% | 94.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.51% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102304524 |
| LOTUS | LTS0063966 |
| wikiData | Q105109637 |