2-[[1-[2-[[2-[[10-Chloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | 8fec067f-43ab-4e9c-9608-4cbd11b19e8e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[1-[2-[[2-[[10-chloro-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/C41H60ClN5O9/c1-26(2)23-35(40(54)47-22-10-12-34(47)37(51)45-33(41(55)56)25-28-15-19-30(49)20-16-28)46(4)39(53)32(24-27-13-17-29(48)18-14-27)44-38(52)36(50)31(43-3)11-8-6-5-7-9-21-42/h13-20,26,31-36,43,48-50H,5-12,21-25H2,1-4H3,(H,44,52)(H,45,51)(H,55,56) |
| InChI Key | JVWJLDYSLLPVBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H60ClN5O9 |
| Molecular Weight | 802.40 g/mol |
| Exact Mass | 801.4079562 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of 2-[[1-[2-[[2-[[10-Chloro-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/f95c5250-84be-11ee-925a-d7d7bfe23630.jpg "2D Structure of 2-[[1-[2-[[2-[[10-Chloro-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 | + | 0.5807 | 58.07% |
| Caco-2 | - | 0.8713 | 87.13% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5887 | 58.87% |
| OATP2B1 inhibitior | - | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9519 | 95.19% |
| P-glycoprotein inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein substrate | + | 0.8246 | 82.46% |
| CYP3A4 substrate | + | 0.7501 | 75.01% |
| CYP2C9 substrate | - | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.7607 | 76.07% |
| CYP3A4 inhibition | + | 0.6340 | 63.40% |
| CYP2C9 inhibition | - | 0.7353 | 73.53% |
| CYP2C19 inhibition | - | 0.7467 | 74.67% |
| CYP2D6 inhibition | - | 0.8355 | 83.55% |
| CYP1A2 inhibition | - | 0.9127 | 91.27% |
| CYP2C8 inhibition | + | 0.5989 | 59.89% |
| CYP inhibitory promiscuity | - | 0.7974 | 79.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6169 | 61.69% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9146 | 91.46% |
| Skin irritation | - | 0.7727 | 77.27% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4255 | 42.55% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8811 | 88.11% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7610 | 76.10% |
| Acute Oral Toxicity (c) | III | 0.6457 | 64.57% |
| Estrogen receptor binding | + | 0.8450 | 84.50% |
| Androgen receptor binding | + | 0.7461 | 74.61% |
| Thyroid receptor binding | + | 0.5452 | 54.52% |
| Glucocorticoid receptor binding | + | 0.6086 | 60.86% |
| Aromatase binding | + | 0.5544 | 55.44% |
| PPAR gamma | + | 0.7502 | 75.02% |
| Honey bee toxicity | - | 0.7839 | 78.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5081 | 50.81% |
| Fish aquatic toxicity | + | 0.9821 | 98.21% |
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 | 99.71% | 96.61% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.63% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.94% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.51% | 98.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.93% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.87% | 93.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.32% | 98.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.95% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.74% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.65% | 95.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.46% | 90.08% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.81% | 96.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.61% | 95.89% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 93.10% | 97.79% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.91% | 92.12% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.71% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.43% | 95.89% |
| CHEMBL268 | P43235 | Cathepsin K | 91.45% | 96.85% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.38% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.26% | 97.14% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 91.06% | 95.52% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 90.94% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.72% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.51% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.28% | 93.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.04% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.67% | 91.19% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.53% | 94.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.80% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.19% | 91.81% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.01% | 92.80% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.90% | 90.20% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.59% | 95.34% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.46% | 97.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.28% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.39% | 94.66% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.37% | 97.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.17% | 85.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.04% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.97% | 97.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.22% | 99.35% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.22% | 93.99% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.66% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.56% | 97.09% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.68% | 96.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.65% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163141276 |
| LOTUS | LTS0011636 |
| wikiData | Q104887495 |