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(2R)-3-(3-bromo-4-methoxyphenyl)-N-[3-[2-(2,4-dibromo-5-methoxyphenyl)ethyl-methylamino]propyl]-2-(dimethylamino)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 c060bbff-0e23-4f22-bb9d-afc75513e204
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
IUPAC Name (2R)-3-(3-bromo-4-methoxyphenyl)-N-[3-[2-(2,4-dibromo-5-methoxyphenyl)ethyl-methylamino]propyl]-2-(dimethylamino)propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H34Br3N3O3/c1-30(2)22(14-17-7-8-23(33-4)20(27)13-17)25(32)29-10-6-11-31(3)12-9-18-15-24(34-5)21(28)16-19(18)26/h7-8,13,15-16,22H,6,9-12,14H2,1-5H3,(H,29,32)/t22-/m1/s1
InChI Key GVDUSKGLHWPHAX-JOCHJYFZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34Br3N3O3
Molecular Weight 664.30 g/mol
Exact Mass 663.01298 g/mol
Topological Polar Surface Area (TPSA) 54.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.14
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-3-(3-bromo-4-methoxyphenyl)-N-[3-[2-(2,4-dibromo-5-methoxyphenyl)ethyl-methylamino]propyl]-2-(dimethylamino)propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.6977 69.77%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5927 59.27%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9819 98.19%
P-glycoprotein inhibitior + 0.8523 85.23%
P-glycoprotein substrate + 0.8226 82.26%
CYP3A4 substrate + 0.6783 67.83%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate + 0.5052 50.52%
CYP3A4 inhibition + 0.5593 55.93%
CYP2C9 inhibition - 0.8063 80.63%
CYP2C19 inhibition - 0.6365 63.65%
CYP2D6 inhibition - 0.5057 50.57%
CYP1A2 inhibition - 0.5135 51.35%
CYP2C8 inhibition + 0.5706 57.06%
CYP inhibitory promiscuity - 0.6489 64.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7759 77.59%
Carcinogenicity (trinary) Non-required 0.6521 65.21%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9616 96.16%
Skin irritation - 0.7756 77.56%
Skin corrosion - 0.9177 91.77%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9165 91.65%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8356 83.56%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9159 91.59%
Acute Oral Toxicity (c) III 0.6058 60.58%
Estrogen receptor binding + 0.6345 63.45%
Androgen receptor binding - 0.5455 54.55%
Thyroid receptor binding + 0.6358 63.58%
Glucocorticoid receptor binding + 0.5920 59.20%
Aromatase binding + 0.6435 64.35%
PPAR gamma + 0.6253 62.53%
Honey bee toxicity - 0.7757 77.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5149 51.49%
Fish aquatic toxicity + 0.9858 98.58%

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 99.35% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.91% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.54% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.78% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 96.03% 90.20%
CHEMBL2535 P11166 Glucose transporter 93.30% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.38% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.05% 96.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.63% 90.24%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 88.36% 81.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.74% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.38% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 87.29% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.21% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.36% 94.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.30% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.29% 95.56%
CHEMBL240 Q12809 HERG 85.98% 89.76%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 85.61% 96.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.51% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.74% 91.19%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.38% 89.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.83% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.00% 86.33%
CHEMBL261 P00915 Carbonic anhydrase I 81.63% 96.76%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.35% 94.01%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 10532420
LOTUS LTS0099813
wikiData Q105021071