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2-[(2-acetamido-3-methylbutanoyl)-methylamino]-4-methyl-N-[2-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]ethenyl]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 3ca6907d-48bd-4f18-a9c7-b48f6029fd81
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name 2-[(2-acetamido-3-methylbutanoyl)-methylamino]-4-methyl-N-[2-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]ethenyl]pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42N4O3/c1-18(2)13-14-25-23(22-11-9-10-12-24(22)32-25)15-16-30-28(35)26(17-19(3)4)33(8)29(36)27(20(5)6)31-21(7)34/h9-13,15-16,19-20,26-27,32H,14,17H2,1-8H3,(H,30,35)(H,31,34)
InChI Key LZMGVEBBGAACEJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42N4O3
Molecular Weight 494.70 g/mol
Exact Mass 494.32569121 g/mol
Topological Polar Surface Area (TPSA) 94.30 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(2-acetamido-3-methylbutanoyl)-methylamino]-4-methyl-N-[2-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]ethenyl]pentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 - 0.6917 69.17%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5907 59.07%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8376 83.76%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.8467 84.67%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9892 98.92%
P-glycoprotein inhibitior + 0.8299 82.99%
P-glycoprotein substrate + 0.7915 79.15%
CYP3A4 substrate + 0.6725 67.25%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate - 0.8380 83.80%
CYP3A4 inhibition - 0.5487 54.87%
CYP2C9 inhibition - 0.6754 67.54%
CYP2C19 inhibition + 0.5424 54.24%
CYP2D6 inhibition - 0.8847 88.47%
CYP1A2 inhibition + 0.6055 60.55%
CYP2C8 inhibition - 0.6061 60.61%
CYP inhibitory promiscuity + 0.7651 76.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6595 65.95%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9694 96.94%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8378 83.78%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8576 85.76%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5568 55.68%
Acute Oral Toxicity (c) III 0.5706 57.06%
Estrogen receptor binding + 0.6734 67.34%
Androgen receptor binding + 0.6303 63.03%
Thyroid receptor binding + 0.6908 69.08%
Glucocorticoid receptor binding + 0.6707 67.07%
Aromatase binding + 0.5486 54.86%
PPAR gamma + 0.7068 70.68%
Honey bee toxicity - 0.8263 82.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9504 95.04%

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 99.46% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.65% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 94.17% 94.73%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.15% 83.10%
CHEMBL255 P29275 Adenosine A2b receptor 93.83% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.60% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.49% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.37% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.77% 94.45%
CHEMBL4072 P07858 Cathepsin B 91.19% 93.67%
CHEMBL221 P23219 Cyclooxygenase-1 90.86% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.52% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.72% 96.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.81% 88.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.54% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.31% 85.14%
CHEMBL2535 P11166 Glucose transporter 87.20% 98.75%
CHEMBL5028 O14672 ADAM10 86.88% 97.50%
CHEMBL1829 O15379 Histone deacetylase 3 85.41% 95.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.70% 97.50%
CHEMBL3308 P55212 Caspase-6 81.33% 97.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.31% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.13% 97.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.89% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 80.77% 92.97%

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 75237345
LOTUS LTS0183303
wikiData Q104171486