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(5R,8R)-8-[(2S)-butan-2-yl]-5-[(4,6-diiodo-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3,6-triazocane-4,7-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 16ece1db-0021-4dc4-877f-9f31e3be6071
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (5R,8R)-8-[(2S)-butan-2-yl]-5-[(4,6-diiodo-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3,6-triazocane-4,7-dione
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(N1)(C)C)CC2=CNC3=C2C(=CC(=C3)I)I
SMILES (Isomeric) CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)NC(N1)(C)C)CC2=CNC3=C2C(=CC(=C3)I)I
InChI InChI=1S/C20H26I2N4O2/c1-5-10(2)17-19(28)24-15(18(27)26-20(3,4)25-17)6-11-9-23-14-8-12(21)7-13(22)16(11)14/h7-10,15,17,23,25H,5-6H2,1-4H3,(H,24,28)(H,26,27)/t10-,15+,17+/m0/s1
InChI Key HLFOHIHWIPUZEI-UDTVLSCZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26I2N4O2
Molecular Weight 608.30 g/mol
Exact Mass 608.01452 g/mol
Topological Polar Surface Area (TPSA) 86.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.27
H-Bond Acceptor 3
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R,8R)-8-[(2S)-butan-2-yl]-5-[(4,6-diiodo-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3,6-triazocane-4,7-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.5485 54.85%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4705 47.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8334 83.34%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.5633 56.33%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8866 88.66%
P-glycoprotein inhibitior - 0.6039 60.39%
P-glycoprotein substrate + 0.5650 56.50%
CYP3A4 substrate + 0.5897 58.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8293 82.93%
CYP3A4 inhibition + 0.5328 53.28%
CYP2C9 inhibition - 0.6570 65.70%
CYP2C19 inhibition - 0.5130 51.30%
CYP2D6 inhibition - 0.8461 84.61%
CYP1A2 inhibition - 0.5395 53.95%
CYP2C8 inhibition - 0.6440 64.40%
CYP inhibitory promiscuity + 0.5891 58.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6136 61.36%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9928 99.28%
Skin irritation - 0.8000 80.00%
Skin corrosion - 0.9254 92.54%
Ames mutagenesis - 0.5164 51.64%
Human Ether-a-go-go-Related Gene inhibition + 0.8602 86.02%
Micronuclear + 0.8359 83.59%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8536 85.36%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6990 69.90%
Acute Oral Toxicity (c) III 0.5164 51.64%
Estrogen receptor binding + 0.7365 73.65%
Androgen receptor binding + 0.5790 57.90%
Thyroid receptor binding + 0.5942 59.42%
Glucocorticoid receptor binding + 0.6939 69.39%
Aromatase binding + 0.6588 65.88%
PPAR gamma + 0.6054 60.54%
Honey bee toxicity - 0.7481 74.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8606 86.06%

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
CHEMBL1937 Q92769 Histone deacetylase 2 98.40% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.26% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.04% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.72% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.94% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 92.41% 97.79%
CHEMBL255 P29275 Adenosine A2b receptor 91.16% 98.59%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.53% 92.88%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.53% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.27% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.70% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.32% 93.99%
CHEMBL325 Q13547 Histone deacetylase 1 86.82% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.55% 97.25%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.39% 83.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.12% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.97% 92.62%
CHEMBL4616 Q92847 Ghrelin receptor 84.12% 92.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.99% 93.40%
CHEMBL299 P17252 Protein kinase C alpha 83.77% 98.03%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.91% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.45% 89.34%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 82.26% 99.09%
CHEMBL1949 P62937 Cyclophilin A 81.44% 98.57%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.65% 96.90%

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 24823226
LOTUS LTS0094933
wikiData Q105030127