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3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-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 f168eb5e-ac40-4b6d-8933-6a5c86037a39
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > N-alkylindoles
IUPAC Name 3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
SMILES (Canonical) CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3C(=O)NC(C(=O)N3)CC4=CN(C5=CC=CC=C54)C(C)(C)C=C
SMILES (Isomeric) CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3C(=O)NC(C(=O)N3)CC4=CN(C5=CC=CC=C54)C(C)(C)C=C
InChI InChI=1S/C32H36N4O2/c1-7-31(3,4)28-23(22-14-9-11-15-24(22)33-28)18-26-30(38)34-25(29(37)35-26)17-20-19-36(32(5,6)8-2)27-16-12-10-13-21(20)27/h7-16,19,25-26,33H,1-2,17-18H2,3-6H3,(H,34,38)(H,35,37)
InChI Key CSKRCVQJKJFWGN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36N4O2
Molecular Weight 508.70 g/mol
Exact Mass 508.28382640 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.28
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-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 + 0.9553 95.53%
Caco-2 - 0.8121 81.21%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6027 60.27%
OATP2B1 inhibitior - 0.7127 71.27%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8029 80.29%
BSEP inhibitior + 0.9948 99.48%
P-glycoprotein inhibitior + 0.7927 79.27%
P-glycoprotein substrate + 0.5609 56.09%
CYP3A4 substrate + 0.6570 65.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8449 84.49%
CYP3A4 inhibition + 0.6606 66.06%
CYP2C9 inhibition - 0.5900 59.00%
CYP2C19 inhibition - 0.5080 50.80%
CYP2D6 inhibition - 0.7668 76.68%
CYP1A2 inhibition - 0.6973 69.73%
CYP2C8 inhibition + 0.5600 56.00%
CYP inhibitory promiscuity + 0.7894 78.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5675 56.75%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9457 94.57%
Skin irritation - 0.7966 79.66%
Skin corrosion - 0.9193 91.93%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition + 0.9308 93.08%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6296 62.96%
skin sensitisation - 0.8559 85.59%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6620 66.20%
Acute Oral Toxicity (c) III 0.4967 49.67%
Estrogen receptor binding + 0.7484 74.84%
Androgen receptor binding + 0.6647 66.47%
Thyroid receptor binding + 0.7002 70.02%
Glucocorticoid receptor binding + 0.7698 76.98%
Aromatase binding + 0.6273 62.73%
PPAR gamma + 0.7666 76.66%
Honey bee toxicity - 0.8536 85.36%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9186 91.86%

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
CHEMBL240 Q12809 HERG 98.64% 89.76%
CHEMBL1937 Q92769 Histone deacetylase 2 97.98% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.74% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.57% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.69% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.26% 98.95%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.07% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.23% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.21% 93.99%
CHEMBL255 P29275 Adenosine A2b receptor 93.84% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.39% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 93.29% 92.97%
CHEMBL1951 P21397 Monoamine oxidase A 91.05% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.08% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.56% 94.62%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.37% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.01% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.52% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 83.94% 94.73%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.91% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.77% 89.00%
CHEMBL1781 P11387 DNA topoisomerase I 83.29% 97.00%
CHEMBL228 P31645 Serotonin transporter 81.91% 95.51%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163038766
LOTUS LTS0024237
wikiData Q104969407