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4-Benzyl-9-[3-[[5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-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 162f9427-12ad-45cc-9950-2a30a1295e4f
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 4-benzyl-9-[3-[[5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H38N6O4/c1-21(2)16-27-32(44)39-28(33(45)38-27)18-23-20-42(30-15-9-6-12-24(23)30)37-19-31-34(46)40-29(17-22-10-4-3-5-11-22)35(47)43(31)36(37)41-26-14-8-7-13-25(26)37/h3-15,20-21,27-29,31,36,41H,16-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)
InChI Key XGDLDPOMNWGMAL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38N6O4
Molecular Weight 630.70 g/mol
Exact Mass 630.29545371 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Benzyl-9-[3-[[5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9538 95.38%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.5276 52.76%
OATP2B1 inhibitior + 0.7123 71.23%
OATP1B1 inhibitior + 0.8865 88.65%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.6033 60.33%
OCT2 inhibitior - 0.8993 89.93%
BSEP inhibitior + 0.9809 98.09%
P-glycoprotein inhibitior + 0.8286 82.86%
P-glycoprotein substrate + 0.8067 80.67%
CYP3A4 substrate + 0.6960 69.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8447 84.47%
CYP3A4 inhibition + 0.5211 52.11%
CYP2C9 inhibition - 0.5309 53.09%
CYP2C19 inhibition - 0.5398 53.98%
CYP2D6 inhibition - 0.8316 83.16%
CYP1A2 inhibition - 0.7889 78.89%
CYP2C8 inhibition - 0.5591 55.91%
CYP inhibitory promiscuity + 0.5379 53.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5925 59.25%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.7974 79.74%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis + 0.5292 52.92%
Human Ether-a-go-go-Related Gene inhibition + 0.7125 71.25%
Micronuclear + 0.9300 93.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5496 54.96%
Acute Oral Toxicity (c) III 0.5643 56.43%
Estrogen receptor binding + 0.7304 73.04%
Androgen receptor binding + 0.7324 73.24%
Thyroid receptor binding + 0.6526 65.26%
Glucocorticoid receptor binding + 0.7241 72.41%
Aromatase binding - 0.5345 53.45%
PPAR gamma + 0.7430 74.30%
Honey bee toxicity - 0.7856 78.56%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9171 91.71%

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 98.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 97.75% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.68% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.34% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.20% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 96.95% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.51% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.37% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.23% 93.99%
CHEMBL1914 P06276 Butyrylcholinesterase 93.78% 95.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.37% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.34% 94.45%
CHEMBL204 P00734 Thrombin 89.81% 96.01%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.33% 88.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.83% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.97% 82.69%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.04% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.13% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.78% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.55% 89.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.99% 89.44%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.91% 97.14%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.94% 96.25%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.96% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.39% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 80.85% 98.59%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.58% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.18% 86.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.02% 85.11%

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 163027480
LOTUS LTS0235624
wikiData Q104200954