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(2S)-N-[3-[2-(2,4-dibromo-5-methoxyphenyl)ethyl-methylamino]propyl]-4-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 8c7b2c97-2c46-4a9d-8af8-9a708a7e5f0f
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]-4-methyl-2-(methylamino)pentanamide
SMILES (Canonical) CC(C)CC(C(=O)NCCCN(C)CCC1=CC(=C(C=C1Br)Br)OC)NC
SMILES (Isomeric) CC(C)C[C@@H](C(=O)NCCCN(C)CCC1=CC(=C(C=C1Br)Br)OC)NC
InChI InChI=1S/C20H33Br2N3O2/c1-14(2)11-18(23-3)20(26)24-8-6-9-25(4)10-7-15-12-19(27-5)17(22)13-16(15)21/h12-14,18,23H,6-11H2,1-5H3,(H,24,26)/t18-/m0/s1
InChI Key RAOGBVNYAFRJSR-SFHVURJKSA-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 (2S)-N-[3-[2-(2,4-dibromo-5-methoxyphenyl)ethyl-methylamino]propyl]-4-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 + 0.9791 97.91%
Caco-2 + 0.5156 51.56%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7846 78.46%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.8660 86.60%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.8217 82.17%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9140 91.40%
P-glycoprotein inhibitior - 0.4627 46.27%
P-glycoprotein substrate + 0.8505 85.05%
CYP3A4 substrate + 0.6681 66.81%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate + 0.4418 44.18%
CYP3A4 inhibition - 0.6423 64.23%
CYP2C9 inhibition - 0.8473 84.73%
CYP2C19 inhibition - 0.7045 70.45%
CYP2D6 inhibition + 0.5472 54.72%
CYP1A2 inhibition + 0.5285 52.85%
CYP2C8 inhibition - 0.7103 71.03%
CYP inhibitory promiscuity - 0.8091 80.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7482 74.82%
Carcinogenicity (trinary) Non-required 0.6381 63.81%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9878 98.78%
Skin irritation - 0.7517 75.17%
Skin corrosion - 0.8824 88.24%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7492 74.92%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5200 52.00%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8802 88.02%
Acute Oral Toxicity (c) III 0.6199 61.99%
Estrogen receptor binding + 0.6165 61.65%
Androgen receptor binding - 0.6318 63.18%
Thyroid receptor binding + 0.7051 70.51%
Glucocorticoid receptor binding - 0.5305 53.05%
Aromatase binding + 0.6169 61.69%
PPAR gamma + 0.6516 65.16%
Honey bee toxicity - 0.7570 75.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5449 54.49%
Fish aquatic toxicity + 0.9523 95.23%

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 99.58% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.46% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.12% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.69% 91.11%
CHEMBL2885 P07451 Carbonic anhydrase III 93.44% 87.45%
CHEMBL4040 P28482 MAP kinase ERK2 93.21% 83.82%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.25% 85.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.01% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.83% 90.71%
CHEMBL202 P00374 Dihydrofolate reductase 89.98% 89.92%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.65% 89.62%
CHEMBL1255126 O15151 Protein Mdm4 89.53% 90.20%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.27% 96.95%
CHEMBL4208 P20618 Proteasome component C5 89.01% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.54% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.32% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.15% 95.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 87.02% 96.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.92% 95.17%
CHEMBL2535 P11166 Glucose transporter 86.17% 98.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.45% 100.00%
CHEMBL5028 O14672 ADAM10 83.42% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.42% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.90% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 81.93% 94.73%

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 15287461
LOTUS LTS0140486
wikiData Q105232759