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10-[(3,5-Dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-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 40c5ba20-c001-4276-92ee-5a31b5afb53b
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H42Cl2N2O7/c1-21(2)16-30-35(43)45-29(22(3)14-15-24-10-7-6-8-11-24)12-9-13-31(40)39-28(33(41)38-20-23(4)34(42)46-30)19-25-17-26(36)32(44-5)27(37)18-25/h6-11,13-15,17-18,21-23,28-30H,12,16,19-20H2,1-5H3,(H,38,41)(H,39,40)
InChI Key WTWQLCDDGYJOLG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H42Cl2N2O7
Molecular Weight 673.60 g/mol
Exact Mass 672.2369071 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 5.96
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[(3,5-Dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9440 94.40%
Caco-2 - 0.8098 80.98%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5742 57.42%
OATP2B1 inhibitior + 0.7213 72.13%
OATP1B1 inhibitior + 0.8373 83.73%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9871 98.71%
P-glycoprotein inhibitior + 0.9226 92.26%
P-glycoprotein substrate + 0.6994 69.94%
CYP3A4 substrate + 0.7086 70.86%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8826 88.26%
CYP3A4 inhibition + 0.5514 55.14%
CYP2C9 inhibition - 0.7623 76.23%
CYP2C19 inhibition - 0.5784 57.84%
CYP2D6 inhibition - 0.8511 85.11%
CYP1A2 inhibition - 0.8181 81.81%
CYP2C8 inhibition + 0.7631 76.31%
CYP inhibitory promiscuity - 0.6338 63.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6938 69.38%
Carcinogenicity (trinary) Non-required 0.5202 52.02%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9403 94.03%
Skin irritation - 0.7726 77.26%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8686 86.86%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8595 85.95%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4559 45.59%
Acute Oral Toxicity (c) III 0.6342 63.42%
Estrogen receptor binding + 0.7938 79.38%
Androgen receptor binding + 0.7381 73.81%
Thyroid receptor binding + 0.6479 64.79%
Glucocorticoid receptor binding + 0.7956 79.56%
Aromatase binding - 0.4829 48.29%
PPAR gamma + 0.7962 79.62%
Honey bee toxicity - 0.7064 70.64%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.9804 98.04%

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 98.56% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.96% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.25% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.99% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.62% 94.45%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 95.42% 89.44%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 93.13% 89.67%
CHEMBL5957 P21589 5'-nucleotidase 92.97% 97.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.27% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 91.68% 94.73%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 91.45% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.30% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.38% 99.15%
CHEMBL1937 Q92769 Histone deacetylase 2 88.32% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.32% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.04% 97.09%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.84% 92.12%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.57% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.03% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.00% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.99% 97.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.22% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.05% 95.50%
CHEMBL1949 P62937 Cyclophilin A 80.72% 98.57%
CHEMBL4302 P08183 P-glycoprotein 1 80.55% 92.98%

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 85202706
LOTUS LTS0259504
wikiData Q105312835