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(1S,2S,5R,9S)-5-benzyl-1-[3-[[(2S,5R)-5-(2-methylpropyl)-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 64d77ff1-50c7-45c0-a6b6-8057ac5ca5f9
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,2S,5R,9S)-5-benzyl-1-[3-[[(2S,5R)-5-(2-methylpropyl)-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) CC(C)CC1C(=O)NC(C(=O)N1)CC2=CNC3=C2C=CC=C3C45C(CN6C4C(=O)NC(C6=O)CC7=CC=CC=C7)NC8=CC=CC=C58
SMILES (Isomeric) CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N1)CC2=CNC3=C2C=CC=C3[C@@]45[C@@H](CN6[C@@H]4C(=O)N[C@@H](C6=O)CC7=CC=CC=C7)NC8=CC=CC=C58
InChI InChI=1S/C37H38N6O4/c1-20(2)15-27-33(44)41-28(34(45)40-27)17-22-18-38-31-23(22)11-8-13-25(31)37-24-12-6-7-14-26(24)39-30(37)19-43-32(37)35(46)42-29(36(43)47)16-21-9-4-3-5-10-21/h3-14,18,20,27-30,32,38-39H,15-17,19H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t27-,28+,29-,30-,32-,37+/m1/s1
InChI Key CWFQAMASRDPQBB-SOTUMUBSSA-N
Popularity 1 reference 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) 135.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5R,9S)-5-benzyl-1-[3-[[(2S,5R)-5-(2-methylpropyl)-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 + 0.9478 94.78%
Caco-2 - 0.8548 85.48%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7077 70.77%
OATP2B1 inhibitior + 0.8547 85.47%
OATP1B1 inhibitior + 0.8944 89.44%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.7433 74.33%
OCT2 inhibitior - 0.8992 89.92%
BSEP inhibitior + 0.9964 99.64%
P-glycoprotein inhibitior + 0.8449 84.49%
P-glycoprotein substrate + 0.7941 79.41%
CYP3A4 substrate + 0.7135 71.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7441 74.41%
CYP3A4 inhibition - 0.6188 61.88%
CYP2C9 inhibition - 0.5166 51.66%
CYP2C19 inhibition - 0.5503 55.03%
CYP2D6 inhibition - 0.8718 87.18%
CYP1A2 inhibition - 0.7523 75.23%
CYP2C8 inhibition - 0.6063 60.63%
CYP inhibitory promiscuity - 0.5366 53.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6502 65.02%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9394 93.94%
Skin irritation - 0.8003 80.03%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7949 79.49%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5344 53.44%
skin sensitisation - 0.8838 88.38%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6419 64.19%
Acute Oral Toxicity (c) III 0.5990 59.90%
Estrogen receptor binding + 0.7854 78.54%
Androgen receptor binding + 0.7287 72.87%
Thyroid receptor binding + 0.6648 66.48%
Glucocorticoid receptor binding + 0.7143 71.43%
Aromatase binding - 0.5315 53.15%
PPAR gamma + 0.7733 77.33%
Honey bee toxicity - 0.7370 73.70%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9553 95.53%

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 99.41% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.60% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.53% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.14% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.51% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.87% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.34% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.73% 90.08%
CHEMBL1914 P06276 Butyrylcholinesterase 91.63% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.98% 94.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.16% 94.62%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.71% 96.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.67% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.93% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.07% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.42% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.16% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.12% 97.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 85.96% 96.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.30% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.73% 97.14%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.53% 89.44%
CHEMBL1907 P15144 Aminopeptidase N 83.41% 93.31%
CHEMBL4644 P41968 Melanocortin receptor 3 82.64% 99.52%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.05% 90.71%
CHEMBL1293287 P14735 Insulin-degrading enzyme 81.29% 88.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.74% 97.25%
CHEMBL2535 P11166 Glucose transporter 80.00% 98.75%

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 45481540
LOTUS LTS0092116
wikiData Q104971228