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N-[2-(1H-indol-3-yl)ethyl]hexacosanamide

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 50999261-4e85-491f-af73-0a749ee65fba
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name N-[2-(1H-indol-3-yl)ethyl]hexacosanamide
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=CC=CC=C21
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=CC=CC=C21
InChI InChI=1S/C36H62N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(39)37-31-30-33-32-38-35-28-26-25-27-34(33)35/h25-28,32,38H,2-24,29-31H2,1H3,(H,37,39)
InChI Key RBGZJJPNEDSXQH-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62N2O
Molecular Weight 538.90 g/mol
Exact Mass 538.48621461 g/mol
Topological Polar Surface Area (TPSA) 44.90 Ų
XlogP 14.50
Atomic LogP (AlogP) 11.21
H-Bond Acceptor 1
H-Bond Donor 2
Rotatable Bonds 27

Synonyms

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N-[2-(1H-indol-3-yl)ethyl]hexacosanamide
Nb-Hexacosanoyltryptamine
152766-96-6
N-[2-(1H-Indol-1-yl)ethyl]hexacosanamide
Hexacosanoic acid tryptamide
Nb-Cerotoyltryptamine
CHEMBL490523
CHEBI:166546

2D Structure

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2D Structure of N-[2-(1H-indol-3-yl)ethyl]hexacosanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.8201 82.01%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4437 44.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9254 92.54%
OATP1B3 inhibitior + 0.9464 94.64%
MATE1 inhibitior - 0.8009 80.09%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8113 81.13%
P-glycoprotein inhibitior + 0.6085 60.85%
P-glycoprotein substrate + 0.6714 67.14%
CYP3A4 substrate + 0.5497 54.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7931 79.31%
CYP3A4 inhibition - 0.5725 57.25%
CYP2C9 inhibition - 0.9028 90.28%
CYP2C19 inhibition + 0.6932 69.32%
CYP2D6 inhibition - 0.7602 76.02%
CYP1A2 inhibition + 0.8427 84.27%
CYP2C8 inhibition + 0.4594 45.94%
CYP inhibitory promiscuity + 0.5405 54.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7234 72.34%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8700 87.00%
Skin irritation - 0.8207 82.07%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7454 74.54%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.6818 68.18%
skin sensitisation - 0.9066 90.66%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7462 74.62%
Acute Oral Toxicity (c) III 0.7190 71.90%
Estrogen receptor binding + 0.6819 68.19%
Androgen receptor binding - 0.7535 75.35%
Thyroid receptor binding - 0.5543 55.43%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5367 53.67%
PPAR gamma + 0.5984 59.84%
Honey bee toxicity - 0.9762 97.62%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7850 78.50%
Fish aquatic toxicity + 0.8035 80.35%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.21% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.88% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 97.87% 89.63%
CHEMBL240 Q12809 HERG 95.53% 89.76%
CHEMBL2996 Q05655 Protein kinase C delta 94.81% 97.79%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.80% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.37% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.36% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.58% 99.23%
CHEMBL1914 P06276 Butyrylcholinesterase 92.47% 95.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.41% 91.81%
CHEMBL255 P29275 Adenosine A2b receptor 90.12% 98.59%
CHEMBL1781 P11387 DNA topoisomerase I 89.10% 97.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.30% 90.17%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.23% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.79% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.12% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 86.82% 94.75%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.44% 85.94%
CHEMBL2535 P11166 Glucose transporter 85.23% 98.75%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 85.12% 89.33%
CHEMBL299 P17252 Protein kinase C alpha 84.63% 98.03%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.04% 96.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.54% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.51% 97.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.62% 88.56%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.03% 90.71%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.01% 80.96%

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.
Annona mucosa
Annona reticulata

Cross-Links

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PubChem 10530465
LOTUS LTS0118757
wikiData Q105233115