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4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1H-indol-3-yl)ethyl]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 896dbc92-2983-4d7d-9193-91717d08e0c1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name 4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1H-indol-3-yl)ethyl]pentanamide
SMILES (Canonical) CC(C)CC(C(=O)NCCC1=C(NC2=CC(=C(C=C21)Br)Br)Br)NC
SMILES (Isomeric) CC(C)CC(C(=O)NCCC1=C(NC2=CC(=C(C=C21)Br)Br)Br)NC
InChI InChI=1S/C17H22Br3N3O/c1-9(2)6-15(21-3)17(24)22-5-4-10-11-7-12(18)13(19)8-14(11)23-16(10)20/h7-9,15,21,23H,4-6H2,1-3H3,(H,22,24)
InChI Key PDSLVIZPXNGMCO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H22Br3N3O
Molecular Weight 524.10 g/mol
Exact Mass 522.92925 g/mol
Topological Polar Surface Area (TPSA) 56.90 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1H-indol-3-yl)ethyl]pentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9956 99.56%
Caco-2 - 0.5412 54.12%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5130 51.30%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8550 85.50%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.7832 78.32%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6916 69.16%
P-glycoprotein inhibitior - 0.6226 62.26%
P-glycoprotein substrate + 0.6997 69.97%
CYP3A4 substrate + 0.5413 54.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6848 68.48%
CYP3A4 inhibition + 0.5843 58.43%
CYP2C9 inhibition - 0.6815 68.15%
CYP2C19 inhibition + 0.6285 62.85%
CYP2D6 inhibition - 0.8780 87.80%
CYP1A2 inhibition + 0.7439 74.39%
CYP2C8 inhibition - 0.7476 74.76%
CYP inhibitory promiscuity + 0.6724 67.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8022 80.22%
Carcinogenicity (trinary) Non-required 0.6809 68.09%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9900 99.00%
Skin irritation - 0.7709 77.09%
Skin corrosion - 0.9109 91.09%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7900 79.00%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.5800 58.00%
skin sensitisation - 0.8586 85.86%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9229 92.29%
Acute Oral Toxicity (c) III 0.6041 60.41%
Estrogen receptor binding + 0.6035 60.35%
Androgen receptor binding + 0.6058 60.58%
Thyroid receptor binding + 0.7638 76.38%
Glucocorticoid receptor binding + 0.6142 61.42%
Aromatase binding + 0.5914 59.14%
PPAR gamma + 0.6204 62.04%
Honey bee toxicity - 0.9130 91.30%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8838 88.38%

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 99.05% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.56% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.82% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 93.27% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 89.46% 94.75%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.46% 97.23%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.07% 92.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.06% 93.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.77% 85.31%
CHEMBL202 P00374 Dihydrofolate reductase 87.16% 89.92%
CHEMBL4208 P20618 Proteasome component C5 86.37% 90.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.28% 97.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.23% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.84% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.63% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.49% 89.34%
CHEMBL2885 P07451 Carbonic anhydrase III 83.39% 87.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.11% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.59% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.58% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.19% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 80.80% 94.73%
CHEMBL2535 P11166 Glucose transporter 80.75% 98.75%

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 85104350
LOTUS LTS0131491
wikiData Q105206729