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7-[(2-bromo-1H-indol-3-yl)methyl]-16-hydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12-tetrone

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 508954d4-aea9-4037-9eae-8e38d64bbd2e
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 7-[(2-bromo-1H-indol-3-yl)methyl]-16-hydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12-tetrone
SMILES (Canonical) CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C)C1O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
SMILES (Isomeric) CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C)C1O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
InChI InChI=1S/C36H45BrN4O7/c1-19-15-21(3)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(24-11-13-25(42)14-12-24)18-31(43)48-22(4)16-20(2)32(19)44/h7-14,20-23,29-30,32,39,42,44H,1,15-18H2,2-6H3,(H,38,45)(H,40,46)
InChI Key BJPMREHPIFRLGM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45BrN4O7
Molecular Weight 725.70 g/mol
Exact Mass 724.24716 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2-bromo-1H-indol-3-yl)methyl]-16-hydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9822 98.22%
Caco-2 - 0.8509 85.09%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.3864 38.64%
OATP2B1 inhibitior + 0.5726 57.26%
OATP1B1 inhibitior + 0.6926 69.26%
OATP1B3 inhibitior + 0.9161 91.61%
MATE1 inhibitior - 0.8235 82.35%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9655 96.55%
P-glycoprotein inhibitior + 0.7790 77.90%
P-glycoprotein substrate + 0.7031 70.31%
CYP3A4 substrate + 0.7291 72.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8099 80.99%
CYP3A4 inhibition - 0.5136 51.36%
CYP2C9 inhibition - 0.6535 65.35%
CYP2C19 inhibition - 0.5939 59.39%
CYP2D6 inhibition - 0.8752 87.52%
CYP1A2 inhibition - 0.7138 71.38%
CYP2C8 inhibition + 0.7758 77.58%
CYP inhibitory promiscuity + 0.5996 59.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7810 78.10%
Carcinogenicity (trinary) Non-required 0.4189 41.89%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9378 93.78%
Skin irritation - 0.7759 77.59%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis + 0.5818 58.18%
Human Ether-a-go-go-Related Gene inhibition + 0.6431 64.31%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5324 53.24%
skin sensitisation - 0.8540 85.40%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7347 73.47%
Acute Oral Toxicity (c) III 0.5584 55.84%
Estrogen receptor binding + 0.8264 82.64%
Androgen receptor binding + 0.7758 77.58%
Thyroid receptor binding + 0.6221 62.21%
Glucocorticoid receptor binding + 0.7590 75.90%
Aromatase binding + 0.5930 59.30%
PPAR gamma + 0.7727 77.27%
Honey bee toxicity - 0.7107 71.07%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9962 99.62%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.67% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.60% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.96% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.25% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 96.25% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.78% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.54% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.47% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.85% 96.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.52% 88.56%
CHEMBL206 P03372 Estrogen receptor alpha 91.39% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.55% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.00% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 89.72% 98.59%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.55% 89.67%
CHEMBL325 Q13547 Histone deacetylase 1 88.57% 95.92%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.84% 94.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.99% 96.39%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.57% 91.71%
CHEMBL2996 Q05655 Protein kinase C delta 81.52% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.25% 99.17%
CHEMBL2535 P11166 Glucose transporter 81.09% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.99% 97.25%
CHEMBL217 P14416 Dopamine D2 receptor 80.96% 95.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.92% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.92% 93.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.12% 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 75091306
LOTUS LTS0056903
wikiData Q104937227