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N-[2-(5,6-dibromo-1H-indol-3-yl)ethyl]-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 5f09bd29-6638-4bfd-80f4-03cafe5aa524
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name N-[2-(5,6-dibromo-1H-indol-3-yl)ethyl]-4-methyl-2-(methylamino)pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H23Br2N3O/c1-10(2)6-16(20-3)17(23)21-5-4-11-9-22-15-8-14(19)13(18)7-12(11)15/h7-10,16,20,22H,4-6H2,1-3H3,(H,21,23)
InChI Key KZJXTFYSFSJGRN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H23Br2N3O
Molecular Weight 445.20 g/mol
Exact Mass 445.01874 g/mol
Topological Polar Surface Area (TPSA) 56.90 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.99
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 N-[2-(5,6-dibromo-1H-indol-3-yl)ethyl]-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 + 0.9956 99.56%
Caco-2 + 0.5359 53.59%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5130 51.30%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.9197 91.97%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.7832 78.32%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7617 76.17%
P-glycoprotein inhibitior - 0.7367 73.67%
P-glycoprotein substrate + 0.7652 76.52%
CYP3A4 substrate + 0.5288 52.88%
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 - 0.8028 80.28%
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 - 0.9932 99.32%
Skin irritation - 0.7709 77.09%
Skin corrosion - 0.9109 91.09%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8292 82.92%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5502 55.02%
skin sensitisation - 0.8586 85.86%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9063 90.63%
Acute Oral Toxicity (c) III 0.6041 60.41%
Estrogen receptor binding + 0.5439 54.39%
Androgen receptor binding - 0.5639 56.39%
Thyroid receptor binding + 0.7213 72.13%
Glucocorticoid receptor binding + 0.6174 61.74%
Aromatase binding + 0.5370 53.70%
PPAR gamma + 0.5240 52.40%
Honey bee toxicity - 0.9026 90.26%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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 98.97% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 93.50% 95.00%
CHEMBL3837 P07711 Cathepsin L 93.34% 96.61%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.74% 97.23%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 92.30% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 91.46% 98.59%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.03% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.75% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 89.88% 83.10%
CHEMBL4208 P20618 Proteasome component C5 87.70% 90.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.41% 97.56%
CHEMBL221 P23219 Cyclooxygenase-1 86.21% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.33% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.34% 92.29%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.92% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.80% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.39% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.35% 92.88%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.10% 98.05%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.74% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.70% 94.75%
CHEMBL222 P23975 Norepinephrine transporter 81.64% 96.06%
CHEMBL2535 P11166 Glucose transporter 81.50% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.41% 96.90%
CHEMBL2885 P07451 Carbonic anhydrase III 81.21% 87.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.73% 97.21%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.59% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.48% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.41% 99.17%

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 73105740
LOTUS LTS0163126
wikiData Q105148298