2-[[1-[2-[[2-[[10,10-Dichloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | 6696a734-9641-4376-826c-9abf8b2ee8e5 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[1-[2-[[2-[[10,10-dichloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H59Cl2N5O9/c1-25(2)22-34(40(55)48-21-9-11-33(48)37(52)46-32(41(56)57)24-27-15-19-29(50)20-16-27)47(4)39(54)31(23-26-13-17-28(49)18-14-26)45-38(53)36(51)30(44-3)10-7-5-6-8-12-35(42)43/h13-20,25,30-36,44,49-51H,5-12,21-24H2,1-4H3,(H,45,53)(H,46,52)(H,56,57) |
| InChI Key | FPYHKGATFMPWIC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H59Cl2N5O9 |
| Molecular Weight | 836.80 g/mol |
| Exact Mass | 835.3689839 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of 2-[[1-[2-[[2-[[10,10-Dichloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a2726480-8515-11ee-98f7-b3556d304504.jpg "2D Structure of 2-[[1-[2-[[2-[[10,10-Dichloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6629 | 66.29% |
| Caco-2 | - | 0.8668 | 86.68% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6442 | 64.42% |
| OATP2B1 inhibitior | - | 0.5759 | 57.59% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9489 | 94.89% |
| P-glycoprotein inhibitior | + | 0.7470 | 74.70% |
| P-glycoprotein substrate | + | 0.8265 | 82.65% |
| CYP3A4 substrate | + | 0.7408 | 74.08% |
| CYP2C9 substrate | - | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.7607 | 76.07% |
| CYP3A4 inhibition | + | 0.5661 | 56.61% |
| CYP2C9 inhibition | - | 0.7403 | 74.03% |
| CYP2C19 inhibition | - | 0.7287 | 72.87% |
| CYP2D6 inhibition | - | 0.8186 | 81.86% |
| CYP1A2 inhibition | - | 0.8829 | 88.29% |
| CYP2C8 inhibition | + | 0.5769 | 57.69% |
| CYP inhibitory promiscuity | - | 0.7184 | 71.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8210 | 82.10% |
| Carcinogenicity (trinary) | Non-required | 0.6262 | 62.62% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9128 | 91.28% |
| Skin irritation | - | 0.7753 | 77.53% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3704 | 37.04% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6336 | 63.36% |
| skin sensitisation | - | 0.8759 | 87.59% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7534 | 75.34% |
| Acute Oral Toxicity (c) | III | 0.6411 | 64.11% |
| Estrogen receptor binding | + | 0.8463 | 84.63% |
| Androgen receptor binding | + | 0.7426 | 74.26% |
| Thyroid receptor binding | + | 0.5664 | 56.64% |
| Glucocorticoid receptor binding | + | 0.6150 | 61.50% |
| Aromatase binding | + | 0.5829 | 58.29% |
| PPAR gamma | + | 0.7630 | 76.30% |
| Honey bee toxicity | - | 0.7743 | 77.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6129 | 61.29% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 99.92% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.81% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 98.64% | 98.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.02% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.56% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.81% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.76% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.35% | 93.10% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.00% | 96.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.30% | 98.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.09% | 95.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.86% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.61% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.59% | 99.17% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 92.53% | 94.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.45% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.42% | 97.14% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 92.41% | 95.52% |
| CHEMBL268 | P43235 | Cathepsin K | 92.11% | 96.85% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.84% | 90.20% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.58% | 92.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.54% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.38% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.32% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.79% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.35% | 99.35% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.35% | 100.00% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 89.69% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.25% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.67% | 91.81% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.59% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.20% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.95% | 100.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 86.63% | 92.80% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.10% | 85.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.64% | 95.34% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.23% | 97.50% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.04% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.31% | 94.45% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.75% | 96.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.15% | 97.50% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 81.96% | 97.79% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.68% | 96.03% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.27% | 97.86% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.24% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.88% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.14% | 96.90% |
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 | 163129587 |
| LOTUS | LTS0255373 |
| wikiData | Q104887498 |