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2-[[2-[4-(3-acetamidopropoxy)phenyl]acetyl]amino]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxypropanamide

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 0f96ef47-de54-49c2-a4ae-b595f0785dde
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
IUPAC Name 2-[[2-[4-(3-acetamidopropoxy)phenyl]acetyl]amino]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxypropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H33Br4N3O7/c1-17(39)36-9-3-11-45-21-6-4-18(5-7-21)14-26(40)38-27(28(41)20-15-24(34)30(44-2)25(35)16-20)31(43)37-10-8-19-12-22(32)29(42)23(33)13-19/h4-7,12-13,15-16,27-28,41-42H,3,8-11,14H2,1-2H3,(H,36,39)(H,37,43)(H,38,40)
InChI Key VLIKAVITCJDQTG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H33Br4N3O7
Molecular Weight 879.20 g/mol
Exact Mass 878.90110 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.48
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-[4-(3-acetamidopropoxy)phenyl]acetyl]amino]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxypropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8110 81.10%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7421 74.21%
OATP2B1 inhibitior + 0.7203 72.03%
OATP1B1 inhibitior + 0.8697 86.97%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8899 88.99%
BSEP inhibitior + 0.9705 97.05%
P-glycoprotein inhibitior + 0.7721 77.21%
P-glycoprotein substrate + 0.8033 80.33%
CYP3A4 substrate + 0.6915 69.15%
CYP2C9 substrate - 0.5914 59.14%
CYP2D6 substrate - 0.7390 73.90%
CYP3A4 inhibition - 0.6909 69.09%
CYP2C9 inhibition - 0.7894 78.94%
CYP2C19 inhibition - 0.5694 56.94%
CYP2D6 inhibition - 0.7332 73.32%
CYP1A2 inhibition - 0.6327 63.27%
CYP2C8 inhibition + 0.7747 77.47%
CYP inhibitory promiscuity + 0.5111 51.11%
UGT catelyzed + 0.5159 51.59%
Carcinogenicity (binary) - 0.7960 79.60%
Carcinogenicity (trinary) Non-required 0.6664 66.64%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.7900 79.00%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4438 44.38%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8821 88.21%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9746 97.46%
Acute Oral Toxicity (c) III 0.7146 71.46%
Estrogen receptor binding + 0.7120 71.20%
Androgen receptor binding + 0.7711 77.11%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6173 61.73%
Aromatase binding + 0.5328 53.28%
PPAR gamma + 0.6925 69.25%
Honey bee toxicity - 0.8424 84.24%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7820 78.20%

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
CHEMBL2581 P07339 Cathepsin D 99.37% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.29% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.42% 99.17%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 97.67% 89.33%
CHEMBL4208 P20618 Proteasome component C5 97.16% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.16% 96.09%
CHEMBL2535 P11166 Glucose transporter 95.29% 98.75%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 94.57% 96.67%
CHEMBL3437 Q16853 Amine oxidase, copper containing 94.51% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.14% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.05% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.86% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 91.09% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.60% 97.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.19% 95.50%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 89.42% 95.34%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.80% 89.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.87% 99.15%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.89% 92.88%
CHEMBL3902 P09211 Glutathione S-transferase Pi 85.77% 93.81%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 84.81% 90.48%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.16% 85.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.07% 90.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.97% 92.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.73% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.22% 97.29%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.05% 95.17%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.47% 94.97%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.28% 93.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.36% 85.00%

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 21778699
LOTUS LTS0177963
wikiData Q105288425