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4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-hydroxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-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 7d7d291f-0814-4de5-8807-8abaa0eb65fc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-hydroxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H42Cl2N4O7/c1-17-13-18(2)21(5)48-35(47)30(43)29(22-11-12-28(42)25(36)15-22)40-33(45)27(16-24-23-9-7-8-10-26(23)39-31(24)37)41(6)34(46)20(4)38-32(44)19(3)14-17/h7-13,15,18-21,27,29-30,39,42-43H,14,16H2,1-6H3,(H,38,44)(H,40,45)
InChI Key GRUNSOOAJGMTRC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H42Cl2N4O7
Molecular Weight 701.60 g/mol
Exact Mass 700.2430551 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.83
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 4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-hydroxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-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 + 0.9490 94.90%
Caco-2 - 0.8451 84.51%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4004 40.04%
OATP2B1 inhibitior + 0.7117 71.17%
OATP1B1 inhibitior + 0.7395 73.95%
OATP1B3 inhibitior + 0.9228 92.28%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9294 92.94%
BSEP inhibitior + 0.9896 98.96%
P-glycoprotein inhibitior + 0.7738 77.38%
P-glycoprotein substrate + 0.6742 67.42%
CYP3A4 substrate + 0.7388 73.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8095 80.95%
CYP3A4 inhibition - 0.6583 65.83%
CYP2C9 inhibition - 0.6839 68.39%
CYP2C19 inhibition - 0.6521 65.21%
CYP2D6 inhibition - 0.8368 83.68%
CYP1A2 inhibition - 0.7746 77.46%
CYP2C8 inhibition + 0.7365 73.65%
CYP inhibitory promiscuity - 0.5701 57.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.4303 43.03%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9369 93.69%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4426 44.26%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.8628 86.28%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7213 72.13%
Acute Oral Toxicity (c) III 0.5768 57.68%
Estrogen receptor binding + 0.8092 80.92%
Androgen receptor binding + 0.7688 76.88%
Thyroid receptor binding + 0.6854 68.54%
Glucocorticoid receptor binding + 0.7541 75.41%
Aromatase binding + 0.5603 56.03%
PPAR gamma + 0.7872 78.72%
Honey bee toxicity - 0.7549 75.49%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9941 99.41%

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 99.03% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.22% 95.56%
CHEMBL2581 P07339 Cathepsin D 97.87% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.72% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.99% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.39% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.73% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.38% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.08% 99.15%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.16% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 89.22% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.17% 85.14%
CHEMBL4208 P20618 Proteasome component C5 89.06% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.53% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.70% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.25% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 86.79% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.00% 88.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.39% 96.39%
CHEMBL217 P14416 Dopamine D2 receptor 85.09% 95.62%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.27% 86.92%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.69% 100.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.49% 80.78%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.46% 89.67%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.14% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.67% 93.03%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.43% 89.44%
CHEMBL1951 P21397 Monoamine oxidase A 80.33% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.05% 95.89%

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 162881722
LOTUS LTS0239170
wikiData Q104167435