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

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 0b98bc81-3365-4f29-8972-27a2e9974c62
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives
IUPAC Name (2R)-2-[[2-[4-(3-acetamidopropoxy)phenyl]acetyl]amino]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H33Br4N3O6/c1-18(39)36-9-3-11-44-22-6-4-19(5-7-22)17-28(40)38-27(16-21-14-25(34)30(43-2)26(35)15-21)31(42)37-10-8-20-12-23(32)29(41)24(33)13-20/h4-7,12-15,27,41H,3,8-11,16-17H2,1-2H3,(H,36,39)(H,37,42)(H,38,40)/t27-/m1/s1
InChI Key CRSCTRJLQRMGHS-HHHXNRCGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H33Br4N3O6
Molecular Weight 863.20 g/mol
Exact Mass 862.90619 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.98
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9049 90.49%
Caco-2 - 0.8499 84.99%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8817 88.17%
OATP2B1 inhibitior - 0.5611 56.11%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7649 76.49%
BSEP inhibitior + 0.9900 99.00%
P-glycoprotein inhibitior + 0.8103 81.03%
P-glycoprotein substrate + 0.7708 77.08%
CYP3A4 substrate + 0.6801 68.01%
CYP2C9 substrate + 0.6020 60.20%
CYP2D6 substrate - 0.7613 76.13%
CYP3A4 inhibition + 0.5071 50.71%
CYP2C9 inhibition - 0.8140 81.40%
CYP2C19 inhibition - 0.5380 53.80%
CYP2D6 inhibition - 0.7021 70.21%
CYP1A2 inhibition - 0.6097 60.97%
CYP2C8 inhibition + 0.8104 81.04%
CYP inhibitory promiscuity - 0.5815 58.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7870 78.70%
Carcinogenicity (trinary) Non-required 0.6686 66.86%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9184 91.84%
Skin irritation - 0.7827 78.27%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6929 69.29%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5819 58.19%
skin sensitisation - 0.8890 88.90%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9500 95.00%
Acute Oral Toxicity (c) III 0.7164 71.64%
Estrogen receptor binding + 0.7280 72.80%
Androgen receptor binding + 0.8246 82.46%
Thyroid receptor binding + 0.5301 53.01%
Glucocorticoid receptor binding + 0.6451 64.51%
Aromatase binding - 0.4833 48.33%
PPAR gamma + 0.7017 70.17%
Honey bee toxicity - 0.8534 85.34%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9012 90.12%

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 99.44% 98.95%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 98.94% 89.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.82% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.79% 99.17%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 96.33% 96.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.84% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.36% 97.21%
CHEMBL4208 P20618 Proteasome component C5 94.66% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.28% 94.45%
CHEMBL2535 P11166 Glucose transporter 93.38% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.33% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.90% 96.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.85% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.01% 95.50%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 89.80% 95.34%
CHEMBL1801 P00747 Plasminogen 88.52% 92.44%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.09% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.32% 93.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.29% 99.15%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.35% 94.97%
CHEMBL3891 P07384 Calpain 1 85.21% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 84.51% 94.73%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.90% 97.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.86% 92.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.26% 95.89%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.10% 92.29%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 81.95% 88.00%
CHEMBL1255126 O15151 Protein Mdm4 81.86% 90.20%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.97% 92.67%

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 141508037
LOTUS LTS0188722
wikiData Q104968792