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4-benzyl-9-[3-[(5-benzyl-3,6-dioxopiperazin-2-yl)methyl]-1H-indol-7-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 27d0c1bf-01b4-450a-bbd4-063ea8e8d739
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 4-benzyl-9-[3-[(5-benzyl-3,6-dioxopiperazin-2-yl)methyl]-1H-indol-7-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/C40H36N6O4/c47-35-30(18-23-10-3-1-4-11-23)42-36(48)31(43-35)20-25-22-41-34-26(25)14-9-16-28(34)40-21-33-37(49)44-32(19-24-12-5-2-6-13-24)38(50)46(33)39(40)45-29-17-8-7-15-27(29)40/h1-17,22,30-33,39,41,45H,18-21H2,(H,42,48)(H,43,47)(H,44,49)
InChI Key AWMBNXCUMNOLQI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H36N6O4
Molecular Weight 664.70 g/mol
Exact Mass 664.27980365 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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MLS005941360
SMR004614074

2D Structure

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2D Structure of 4-benzyl-9-[3-[(5-benzyl-3,6-dioxopiperazin-2-yl)methyl]-1H-indol-7-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 + 0.9394 93.94%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6774 67.74%
OATP2B1 inhibitior + 0.7128 71.28%
OATP1B1 inhibitior + 0.8978 89.78%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8787 87.87%
BSEP inhibitior + 0.9944 99.44%
P-glycoprotein inhibitior + 0.8386 83.86%
P-glycoprotein substrate + 0.6710 67.10%
CYP3A4 substrate + 0.6985 69.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8147 81.47%
CYP3A4 inhibition + 0.5911 59.11%
CYP2C9 inhibition - 0.6156 61.56%
CYP2C19 inhibition - 0.5855 58.55%
CYP2D6 inhibition - 0.7736 77.36%
CYP1A2 inhibition - 0.6396 63.96%
CYP2C8 inhibition + 0.4721 47.21%
CYP inhibitory promiscuity - 0.5699 56.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6269 62.69%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9332 93.32%
Skin irritation - 0.7951 79.51%
Skin corrosion - 0.9476 94.76%
Ames mutagenesis + 0.5192 51.92%
Human Ether-a-go-go-Related Gene inhibition + 0.7408 74.08%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5429 54.29%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6880 68.80%
Acute Oral Toxicity (c) III 0.4376 43.76%
Estrogen receptor binding + 0.8282 82.82%
Androgen receptor binding + 0.7326 73.26%
Thyroid receptor binding + 0.6473 64.73%
Glucocorticoid receptor binding + 0.6827 68.27%
Aromatase binding - 0.5146 51.46%
PPAR gamma + 0.7559 75.59%
Honey bee toxicity - 0.7866 78.66%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.6414 64.14%

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
CHEMBL1914 P06276 Butyrylcholinesterase 98.13% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.22% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.80% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.89% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.29% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.54% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.27% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.20% 90.08%
CHEMBL5805 Q9NR97 Toll-like receptor 8 91.60% 96.25%
CHEMBL1937 Q92769 Histone deacetylase 2 91.42% 94.75%
CHEMBL204 P00734 Thrombin 90.91% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.33% 97.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.19% 89.44%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.82% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.44% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.43% 86.33%
CHEMBL4531 P17931 Galectin-3 86.94% 96.90%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.78% 96.39%
CHEMBL3524 P56524 Histone deacetylase 4 85.50% 92.97%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.21% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.45% 95.50%
CHEMBL4040 P28482 MAP kinase ERK2 84.42% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.06% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.98% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.66% 95.89%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.46% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.14% 93.99%
CHEMBL1902 P62942 FK506-binding protein 1A 81.45% 97.05%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.19% 90.93%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.73% 95.56%

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 72795133
LOTUS LTS0192915
wikiData Q105300438