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(2R,3S)-N-[3-[2-(2,4-dibromo-5-methoxyphenyl)ethyl-methylamino]propyl]-3-methyl-2-(methylamino)pentanamide

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 44b3f0fc-7c52-4f54-a63c-ecef89eb2695
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenethylamines
IUPAC Name (2R,3S)-N-[3-[2-(2,4-dibromo-5-methoxyphenyl)ethyl-methylamino]propyl]-3-methyl-2-(methylamino)pentanamide
SMILES (Canonical) CCC(C)C(C(=O)NCCCN(C)CCC1=CC(=C(C=C1Br)Br)OC)NC
SMILES (Isomeric) CC[C@H](C)[C@H](C(=O)NCCCN(C)CCC1=CC(=C(C=C1Br)Br)OC)NC
InChI InChI=1S/C20H33Br2N3O2/c1-6-14(2)19(23-3)20(26)24-9-7-10-25(4)11-8-15-12-18(27-5)17(22)13-16(15)21/h12-14,19,23H,6-11H2,1-5H3,(H,24,26)/t14-,19+/m0/s1
InChI Key YMWSNCCLLRSUCQ-IFXJQAMLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H33Br2N3O2
Molecular Weight 507.30 g/mol
Exact Mass 507.09190 g/mol
Topological Polar Surface Area (TPSA) 53.60 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9838 98.38%
Caco-2 + 0.5743 57.43%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7644 76.44%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8337 83.37%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.8217 82.17%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9164 91.64%
P-glycoprotein inhibitior + 0.6048 60.48%
P-glycoprotein substrate + 0.8264 82.64%
CYP3A4 substrate + 0.6458 64.58%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate + 0.4418 44.18%
CYP3A4 inhibition - 0.6299 62.99%
CYP2C9 inhibition - 0.8780 87.80%
CYP2C19 inhibition - 0.7723 77.23%
CYP2D6 inhibition + 0.6699 66.99%
CYP1A2 inhibition + 0.6031 60.31%
CYP2C8 inhibition - 0.6584 65.84%
CYP inhibitory promiscuity - 0.8045 80.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7282 72.82%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9854 98.54%
Skin irritation - 0.7516 75.16%
Skin corrosion - 0.8956 89.56%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7436 74.36%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8331 83.31%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8816 88.16%
Acute Oral Toxicity (c) III 0.6154 61.54%
Estrogen receptor binding + 0.6842 68.42%
Androgen receptor binding - 0.6961 69.61%
Thyroid receptor binding + 0.6918 69.18%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5841 58.41%
PPAR gamma + 0.6432 64.32%
Honey bee toxicity - 0.7936 79.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9522 95.22%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.36% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.71% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.79% 91.11%
CHEMBL2885 P07451 Carbonic anhydrase III 92.68% 87.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.04% 95.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.74% 97.21%
CHEMBL202 P00374 Dihydrofolate reductase 91.64% 89.92%
CHEMBL4040 P28482 MAP kinase ERK2 91.07% 83.82%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.95% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.74% 96.95%
CHEMBL2535 P11166 Glucose transporter 89.07% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.91% 89.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.65% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.79% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 87.72% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.31% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.29% 85.31%
CHEMBL4208 P20618 Proteasome component C5 86.68% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.34% 91.19%
CHEMBL1255126 O15151 Protein Mdm4 84.88% 90.20%
CHEMBL261 P00915 Carbonic anhydrase I 84.82% 96.76%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.72% 96.25%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.96% 100.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.71% 89.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.69% 89.34%
CHEMBL5028 O14672 ADAM10 80.85% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.14% 96.21%

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 163106745
LOTUS LTS0247088
wikiData Q105350787