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(2S)-N-[3-[2-(2,4-dibromo-5-methoxyphenyl)ethyl-methylamino]propyl]-2-(dimethylamino)-4-methylpentanamide

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 317565be-bd4c-4d31-8c4a-ab16fbb9e95d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name (2S)-N-[3-[2-(2,4-dibromo-5-methoxyphenyl)ethyl-methylamino]propyl]-2-(dimethylamino)-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H35Br2N3O2/c1-15(2)12-19(25(3)4)21(27)24-9-7-10-26(5)11-8-16-13-20(28-6)18(23)14-17(16)22/h13-15,19H,7-12H2,1-6H3,(H,24,27)/t19-/m0/s1
InChI Key WSINMRVTQXDHFJ-IBGZPJMESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H35Br2N3O2
Molecular Weight 521.30 g/mol
Exact Mass 521.10755 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.18
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9946 99.46%
Caco-2 + 0.5433 54.33%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6469 64.69%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8515 85.15%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.8017 80.17%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9458 94.58%
P-glycoprotein inhibitior - 0.4373 43.73%
P-glycoprotein substrate + 0.8439 84.39%
CYP3A4 substrate + 0.6598 65.98%
CYP2C9 substrate - 0.6044 60.44%
CYP2D6 substrate + 0.4317 43.17%
CYP3A4 inhibition - 0.7761 77.61%
CYP2C9 inhibition - 0.8878 88.78%
CYP2C19 inhibition - 0.6992 69.92%
CYP2D6 inhibition + 0.5163 51.63%
CYP1A2 inhibition + 0.6657 66.57%
CYP2C8 inhibition - 0.7367 73.67%
CYP inhibitory promiscuity - 0.8177 81.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7482 74.82%
Carcinogenicity (trinary) Non-required 0.6511 65.11%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9783 97.83%
Skin irritation - 0.7535 75.35%
Skin corrosion - 0.8802 88.02%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7929 79.29%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5200 52.00%
skin sensitisation - 0.8003 80.03%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8828 88.28%
Acute Oral Toxicity (c) III 0.5732 57.32%
Estrogen receptor binding + 0.5570 55.70%
Androgen receptor binding - 0.6083 60.83%
Thyroid receptor binding + 0.6220 62.20%
Glucocorticoid receptor binding - 0.5240 52.40%
Aromatase binding + 0.5975 59.75%
PPAR gamma + 0.6398 63.98%
Honey bee toxicity - 0.8228 82.28%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5949 59.49%
Fish aquatic toxicity + 0.9305 93.05%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.84% 99.17%
CHEMBL2885 P07451 Carbonic anhydrase III 94.57% 87.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.05% 96.95%
CHEMBL2535 P11166 Glucose transporter 90.56% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.28% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.79% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.25% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.18% 96.00%
CHEMBL4208 P20618 Proteasome component C5 89.00% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 88.22% 94.73%
CHEMBL1255126 O15151 Protein Mdm4 88.21% 90.20%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.82% 89.62%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.68% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.54% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.42% 95.17%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.39% 96.25%
CHEMBL340 P08684 Cytochrome P450 3A4 83.94% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 82.85% 83.82%
CHEMBL261 P00915 Carbonic anhydrase I 81.72% 96.76%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.52% 90.24%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.49% 97.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.84% 100.00%
CHEMBL5028 O14672 ADAM10 80.71% 97.50%
CHEMBL202 P00374 Dihydrofolate reductase 80.61% 89.92%

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 15287462
LOTUS LTS0041222
wikiData Q105311877