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(1S,2S,5R,9S)-5-benzyl-1-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-4,7,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-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 11644f8f-b430-4471-b406-4da42ab16ff9
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,2S,5R,9S)-5-benzyl-1-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-4,7,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H36N6O4/c47-36-30(18-23-10-3-1-4-11-23)43-37(48)31(44-36)20-25-21-41-34-26(25)14-9-16-28(34)40-27-15-7-8-17-29(27)42-33(40)22-46-35(40)38(49)45-32(39(46)50)19-24-12-5-2-6-13-24/h1-17,21,30-33,35,41-42H,18-20,22H2,(H,43,48)(H,44,47)(H,45,49)/t30-,31+,32-,33-,35-,40+/m1/s1
InChI Key UCJSYLQJIQOLHQ-JSMHUWDOSA-N
Popularity 1 reference 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 4.80
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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SCHEMBL29779938

2D Structure

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2D Structure of (1S,2S,5R,9S)-5-benzyl-1-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-4,7,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-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 + 0.8853 88.53%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6873 68.73%
OATP2B1 inhibitior + 0.7134 71.34%
OATP1B1 inhibitior + 0.9050 90.50%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8492 84.92%
BSEP inhibitior + 0.9953 99.53%
P-glycoprotein inhibitior + 0.8403 84.03%
P-glycoprotein substrate + 0.6667 66.67%
CYP3A4 substrate + 0.6962 69.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7042 70.42%
CYP3A4 inhibition + 0.5505 55.05%
CYP2C9 inhibition - 0.5430 54.30%
CYP2C19 inhibition - 0.6245 62.45%
CYP2D6 inhibition - 0.8491 84.91%
CYP1A2 inhibition - 0.7307 73.07%
CYP2C8 inhibition - 0.5939 59.39%
CYP inhibitory promiscuity - 0.5584 55.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6790 67.90%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9358 93.58%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7878 78.78%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5344 53.44%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.6855 68.55%
Acute Oral Toxicity (c) III 0.5621 56.21%
Estrogen receptor binding + 0.7824 78.24%
Androgen receptor binding + 0.7328 73.28%
Thyroid receptor binding + 0.6207 62.07%
Glucocorticoid receptor binding + 0.6927 69.27%
Aromatase binding - 0.5185 51.85%
PPAR gamma + 0.7791 77.91%
Honey bee toxicity - 0.7525 75.25%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8506 85.06%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.14% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.19% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.77% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.54% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.05% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.04% 94.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.83% 88.56%
CHEMBL4040 P28482 MAP kinase ERK2 93.56% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.37% 90.08%
CHEMBL5805 Q9NR97 Toll-like receptor 8 90.35% 96.25%
CHEMBL1914 P06276 Butyrylcholinesterase 88.58% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.58% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.11% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.10% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.51% 94.45%
CHEMBL4531 P17931 Galectin-3 85.63% 96.90%
CHEMBL4644 P41968 Melanocortin receptor 3 85.59% 99.52%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.08% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.06% 86.33%
CHEMBL2327 P21452 Neurokinin 2 receptor 85.00% 98.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.66% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.47% 96.39%
CHEMBL1937 Q92769 Histone deacetylase 2 82.25% 94.75%
CHEMBL1902 P62942 FK506-binding protein 1A 81.84% 97.05%
CHEMBL1293287 P14735 Insulin-degrading enzyme 81.81% 88.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.75% 94.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.16% 89.44%

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 45481541
LOTUS LTS0011542
wikiData Q105269953