benzylcarbonyl-DL-Val-DL-Cys(O3H)-DL-xiThr(1)-DL-xiThr-bAla-(1)
| Internal ID | fc3e8645-9d78-4dec-b837-4c8c9ca0ac98 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-[[6-(1-hydroxyethyl)-2-methyl-4,7,11-trioxo-1-oxa-5,8-diazacycloundec-3-yl]amino]-2-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-3-oxopropane-1-sulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H39N5O11S/c1-14(2)21(30-19(34)12-17-8-6-5-7-9-17)26(38)29-18(13-44(40,41)42)24(36)32-23-16(4)43-20(35)10-11-28-25(37)22(15(3)33)31-27(23)39/h5-9,14-16,18,21-23,33H,10-13H2,1-4H3,(H,28,37)(H,29,38)(H,30,34)(H,31,39)(H,32,36)(H,40,41,42) |
| InChI Key | IGQWJTOITVEYBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H39N5O11S |
| Molecular Weight | 641.70 g/mol |
| Exact Mass | 641.23667825 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -2.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7813 | 78.13% |
| Caco-2 | - | 0.8875 | 88.75% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3844 | 38.44% |
| OATP2B1 inhibitior | - | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4854 | 48.54% |
| P-glycoprotein inhibitior | + | 0.6433 | 64.33% |
| P-glycoprotein substrate | + | 0.7692 | 76.92% |
| CYP3A4 substrate | + | 0.6578 | 65.78% |
| CYP2C9 substrate | + | 0.5715 | 57.15% |
| CYP2D6 substrate | - | 0.8382 | 83.82% |
| CYP3A4 inhibition | - | 0.8902 | 89.02% |
| CYP2C9 inhibition | - | 0.8159 | 81.59% |
| CYP2C19 inhibition | - | 0.7873 | 78.73% |
| CYP2D6 inhibition | - | 0.8895 | 88.95% |
| CYP1A2 inhibition | - | 0.8246 | 82.46% |
| CYP2C8 inhibition | - | 0.6018 | 60.18% |
| CYP inhibitory promiscuity | - | 0.9335 | 93.35% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6150 | 61.50% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.7711 | 77.11% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6516 | 65.16% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.8435 | 84.35% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5115 | 51.15% |
| Acute Oral Toxicity (c) | III | 0.5895 | 58.95% |
| Estrogen receptor binding | + | 0.7187 | 71.87% |
| Androgen receptor binding | - | 0.4872 | 48.72% |
| Thyroid receptor binding | + | 0.5670 | 56.70% |
| Glucocorticoid receptor binding | + | 0.6324 | 63.24% |
| Aromatase binding | + | 0.5634 | 56.34% |
| PPAR gamma | + | 0.6757 | 67.57% |
| Honey bee toxicity | - | 0.8231 | 82.31% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4355 | 43.55% |
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 | 99.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.16% | 94.66% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.79% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.61% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.93% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.37% | 98.59% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.44% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.01% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.65% | 95.83% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.62% | 97.06% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.46% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.17% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.76% | 97.64% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 83.41% | 95.55% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.28% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.24% | 99.17% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.02% | 82.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.94% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.24% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.10% | 90.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.04% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76021321 |
| LOTUS | LTS0015902 |
| wikiData | Q104168773 |