2-[[1-[2-[[2-[(3-Amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | c79652bf-cbf4-48aa-a7fd-2690e3a51210 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[1-[2-[[2-[(3-amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H59Cl2N5O8/c1-6-23(4)31(42-34(48)32(46)26(40)12-9-7-8-10-14-30(38)39)36(50)43(5)29(20-22(2)3)35(49)44-19-11-13-28(44)33(47)41-27(37(51)52)21-24-15-17-25(45)18-16-24/h15-18,22-23,26-32,45-46H,6-14,19-21,40H2,1-5H3,(H,41,47)(H,42,48)(H,51,52) |
| InChI Key | AJANMHKQVWDPQL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H59Cl2N5O8 |
| Molecular Weight | 772.80 g/mol |
| Exact Mass | 771.3740692 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of 2-[[1-[2-[[2-[(3-Amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ad556b60-865c-11ee-a6a7-b399da4a9296.jpg "2D Structure of 2-[[1-[2-[[2-[(3-Amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8496 | 84.96% |
| Caco-2 | - | 0.8588 | 85.88% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5286 | 52.86% |
| OATP2B1 inhibitior | - | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7474 | 74.74% |
| P-glycoprotein inhibitior | + | 0.7331 | 73.31% |
| P-glycoprotein substrate | + | 0.8408 | 84.08% |
| CYP3A4 substrate | + | 0.7279 | 72.79% |
| CYP2C9 substrate | - | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.7804 | 78.04% |
| CYP3A4 inhibition | - | 0.7176 | 71.76% |
| CYP2C9 inhibition | - | 0.8510 | 85.10% |
| CYP2C19 inhibition | - | 0.7946 | 79.46% |
| CYP2D6 inhibition | - | 0.8578 | 85.78% |
| CYP1A2 inhibition | - | 0.8321 | 83.21% |
| CYP2C8 inhibition | + | 0.6207 | 62.07% |
| CYP inhibitory promiscuity | - | 0.9051 | 90.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7710 | 77.10% |
| Carcinogenicity (trinary) | Non-required | 0.6313 | 63.13% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9178 | 91.78% |
| Skin irritation | - | 0.7697 | 76.97% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3692 | 36.92% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6336 | 63.36% |
| skin sensitisation | - | 0.8566 | 85.66% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8905 | 89.05% |
| Acute Oral Toxicity (c) | III | 0.6136 | 61.36% |
| Estrogen receptor binding | + | 0.8402 | 84.02% |
| Androgen receptor binding | + | 0.7105 | 71.05% |
| Thyroid receptor binding | + | 0.5323 | 53.23% |
| Glucocorticoid receptor binding | + | 0.6400 | 64.00% |
| Aromatase binding | + | 0.5817 | 58.17% |
| PPAR gamma | + | 0.7380 | 73.80% |
| Honey bee toxicity | - | 0.7971 | 79.71% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6476 | 64.76% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 | 99.91% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.87% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 99.09% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.96% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.53% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.36% | 89.63% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.57% | 98.10% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.54% | 96.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.43% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.22% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.53% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.15% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.15% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.76% | 93.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.73% | 90.20% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 92.73% | 95.52% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.56% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.32% | 90.17% |
| CHEMBL268 | P43235 | Cathepsin K | 91.76% | 96.85% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.68% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.24% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.72% | 100.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.93% | 91.76% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.81% | 97.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.57% | 99.35% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 89.53% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.38% | 93.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.01% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.85% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.62% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.38% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.27% | 97.64% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.05% | 92.86% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.66% | 96.03% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.12% | 95.17% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 85.46% | 97.43% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.14% | 97.64% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.85% | 97.29% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.76% | 96.37% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.62% | 95.34% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.30% | 97.50% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.13% | 96.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.09% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.03% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.66% | 91.81% |
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 | 73836976 |
| LOTUS | LTS0244541 |
| wikiData | Q103816164 |