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3-(1H-indol-3-ylmethyl)-6-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]piperazine-2,5-dione

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 08289f3f-44be-4a74-8a82-cc0c9b95a456
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 3-(1H-indol-3-ylmethyl)-6-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]piperazine-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H28N4O2/c1-4-27(2,3)31-16-18(20-10-6-8-12-24(20)31)14-23-26(33)29-22(25(32)30-23)13-17-15-28-21-11-7-5-9-19(17)21/h4-12,15-16,22-23,28H,1,13-14H2,2-3H3,(H,29,33)(H,30,32)
InChI Key XMXNEUOHSHGXTJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H28N4O2
Molecular Weight 440.50 g/mol
Exact Mass 440.22122615 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.81
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(1H-indol-3-ylmethyl)-6-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]piperazine-2,5-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9707 97.07%
Caco-2 - 0.7872 78.72%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6448 64.48%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.9084 90.84%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7345 73.45%
BSEP inhibitior + 0.9865 98.65%
P-glycoprotein inhibitior + 0.7713 77.13%
P-glycoprotein substrate - 0.5760 57.60%
CYP3A4 substrate + 0.6440 64.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8362 83.62%
CYP3A4 inhibition + 0.7602 76.02%
CYP2C9 inhibition - 0.6523 65.23%
CYP2C19 inhibition - 0.5370 53.70%
CYP2D6 inhibition - 0.7762 77.62%
CYP1A2 inhibition - 0.7603 76.03%
CYP2C8 inhibition - 0.6901 69.01%
CYP inhibitory promiscuity + 0.7269 72.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5782 57.82%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9755 97.55%
Skin irritation - 0.7915 79.15%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.9655 96.55%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5534 55.34%
skin sensitisation - 0.8588 85.88%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5710 57.10%
Acute Oral Toxicity (c) III 0.5090 50.90%
Estrogen receptor binding + 0.6470 64.70%
Androgen receptor binding + 0.6492 64.92%
Thyroid receptor binding + 0.6449 64.49%
Glucocorticoid receptor binding + 0.7874 78.74%
Aromatase binding + 0.5803 58.03%
PPAR gamma + 0.6505 65.05%
Honey bee toxicity - 0.8658 86.58%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8762 87.62%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.21% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 96.31% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 96.04% 94.75%
CHEMBL4040 P28482 MAP kinase ERK2 95.83% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.47% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.09% 88.56%
CHEMBL2581 P07339 Cathepsin D 94.06% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.84% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.68% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.65% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.31% 93.99%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.87% 94.62%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.31% 97.64%
CHEMBL255 P29275 Adenosine A2b receptor 90.54% 98.59%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 89.72% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.49% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.58% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.54% 95.71%
CHEMBL228 P31645 Serotonin transporter 86.43% 95.51%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.37% 96.39%
CHEMBL4644 P41968 Melanocortin receptor 3 86.27% 99.52%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.65% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.62% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.62% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.61% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 80.71% 94.73%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.28% 93.65%
CHEMBL3524 P56524 Histone deacetylase 4 80.18% 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 75219326
LOTUS LTS0073641
wikiData Q105331496