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ethyl 3-[[3-(2-bromo-1H-indol-3-yl)-2-[2-[(8-hydroxy-2,4,6-trimethylnon-4-enoyl)amino]propanoyl-methylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3a3c291d-c7e8-49e8-8ff3-7e25d144b181
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name ethyl 3-[[3-(2-bromo-1H-indol-3-yl)-2-[2-[(8-hydroxy-2,4,6-trimethylnon-4-enoyl)amino]propanoyl-methylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H51BrN4O7/c1-8-50-34(46)21-32(27-13-15-28(45)16-14-27)42-37(48)33(20-30-29-11-9-10-12-31(29)41-35(30)39)43(7)38(49)26(6)40-36(47)24(4)18-22(2)17-23(3)19-25(5)44/h9-17,23-26,32-33,41,44-45H,8,18-21H2,1-7H3,(H,40,47)(H,42,48)
InChI Key MQSADLRWWNQXKN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H51BrN4O7
Molecular Weight 755.70 g/mol
Exact Mass 754.29411 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of ethyl 3-[[3-(2-bromo-1H-indol-3-yl)-2-[2-[(8-hydroxy-2,4,6-trimethylnon-4-enoyl)amino]propanoyl-methylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.8498 84.98%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5688 56.88%
OATP2B1 inhibitior + 0.7182 71.82%
OATP1B1 inhibitior + 0.7660 76.60%
OATP1B3 inhibitior + 0.9240 92.40%
MATE1 inhibitior - 0.7463 74.63%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9912 99.12%
P-glycoprotein inhibitior + 0.7980 79.80%
P-glycoprotein substrate + 0.7477 74.77%
CYP3A4 substrate + 0.7277 72.77%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.8101 81.01%
CYP3A4 inhibition + 0.5518 55.18%
CYP2C9 inhibition - 0.6740 67.40%
CYP2C19 inhibition - 0.6034 60.34%
CYP2D6 inhibition - 0.8487 84.87%
CYP1A2 inhibition - 0.6435 64.35%
CYP2C8 inhibition + 0.7180 71.80%
CYP inhibitory promiscuity + 0.7511 75.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8121 81.21%
Carcinogenicity (trinary) Non-required 0.4845 48.45%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9310 93.10%
Skin irritation - 0.7808 78.08%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6760 67.60%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5074 50.74%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7503 75.03%
Acute Oral Toxicity (c) III 0.5660 56.60%
Estrogen receptor binding + 0.8315 83.15%
Androgen receptor binding + 0.7694 76.94%
Thyroid receptor binding + 0.6289 62.89%
Glucocorticoid receptor binding + 0.7449 74.49%
Aromatase binding + 0.5640 56.40%
PPAR gamma + 0.7684 76.84%
Honey bee toxicity - 0.6933 69.33%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9973 99.73%

Targets

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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
CHEMBL240 Q12809 HERG 99.88% 89.76%
CHEMBL2581 P07339 Cathepsin D 98.86% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.03% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 95.43% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.65% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 94.09% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.58% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.16% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.53% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.34% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 91.30% 89.63%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.19% 93.10%
CHEMBL2535 P11166 Glucose transporter 90.13% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.69% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.58% 91.71%
CHEMBL255 P29275 Adenosine A2b receptor 88.03% 98.59%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.33% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.21% 89.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.46% 92.68%
CHEMBL1829 O15379 Histone deacetylase 3 84.86% 95.00%
CHEMBL2885 P07451 Carbonic anhydrase III 84.40% 87.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.40% 88.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.71% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.70% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.29% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.16% 85.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.81% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.70% 99.23%
CHEMBL242 Q92731 Estrogen receptor beta 82.14% 98.35%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.82% 89.44%
CHEMBL1937 Q92769 Histone deacetylase 2 80.58% 94.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 75966516
LOTUS LTS0059110
wikiData Q105170241