cyclo[DL-Pro-DL-Val-DL-xiIle-DL-N(Me)Tyr-DL-Tyr]
| Internal ID | 738e52bc-b241-4c8c-a23f-3d91133ab66b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 9-butan-2-yl-3,6-bis[(4-hydroxyphenyl)methyl]-7-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H47N5O7/c1-6-21(4)30-35(47)39(5)28(19-23-11-15-25(42)16-12-23)32(44)36-26(18-22-9-13-24(41)14-10-22)34(46)40-17-7-8-27(40)31(43)37-29(20(2)3)33(45)38-30/h9-16,20-21,26-30,41-42H,6-8,17-19H2,1-5H3,(H,36,44)(H,37,43)(H,38,45) |
| InChI Key | BACHLISBEFYBLZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H47N5O7 |
| Molecular Weight | 649.80 g/mol |
| Exact Mass | 649.34754886 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Pro-DL-Val-DL-xiIle-DL-N(Me)Tyr-DL-Tyr]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-pro-dl-val-dl-xiile-dl-nmetyr-dl-tyr.jpg "2D Structure of cyclo[DL-Pro-DL-Val-DL-xiIle-DL-N(Me)Tyr-DL-Tyr]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8822 | 88.22% |
| Caco-2 | - | 0.8420 | 84.20% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7136 | 71.36% |
| OATP2B1 inhibitior | - | 0.5657 | 56.57% |
| OATP1B1 inhibitior | + | 0.8224 | 82.24% |
| OATP1B3 inhibitior | + | 0.9205 | 92.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7814 | 78.14% |
| BSEP inhibitior | + | 0.9633 | 96.33% |
| P-glycoprotein inhibitior | + | 0.7841 | 78.41% |
| P-glycoprotein substrate | + | 0.8402 | 84.02% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.5269 | 52.69% |
| CYP2C9 inhibition | - | 0.7870 | 78.70% |
| CYP2C19 inhibition | - | 0.8188 | 81.88% |
| CYP2D6 inhibition | - | 0.8545 | 85.45% |
| CYP1A2 inhibition | - | 0.9606 | 96.06% |
| CYP2C8 inhibition | + | 0.4756 | 47.56% |
| CYP inhibitory promiscuity | - | 0.9549 | 95.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6877 | 68.77% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.7920 | 79.20% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.5691 | 56.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3938 | 39.38% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9078 | 90.78% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7424 | 74.24% |
| Acute Oral Toxicity (c) | III | 0.7209 | 72.09% |
| Estrogen receptor binding | + | 0.7483 | 74.83% |
| Androgen receptor binding | + | 0.6745 | 67.45% |
| Thyroid receptor binding | + | 0.5750 | 57.50% |
| Glucocorticoid receptor binding | + | 0.7541 | 75.41% |
| Aromatase binding | + | 0.5277 | 52.77% |
| PPAR gamma | + | 0.7771 | 77.71% |
| Honey bee toxicity | - | 0.8707 | 87.07% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9806 | 98.06% |
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 | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.46% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.36% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.29% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.17% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.86% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.83% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.13% | 95.93% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.84% | 82.38% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.57% | 90.93% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 93.47% | 96.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.83% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.88% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.16% | 90.71% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 88.16% | 92.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.04% | 92.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.96% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.90% | 95.62% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.90% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.29% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.29% | 97.05% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 85.18% | 99.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.05% | 93.40% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.79% | 97.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.35% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.11% | 90.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.98% | 99.18% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.39% | 88.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.24% | 96.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.80% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.98% | 91.11% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.59% | 91.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.91% | 98.57% |
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| PubChem | 56657270 |
| LOTUS | LTS0041741 |
| wikiData | Q103816598 |