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10-[(3-Chloro-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 bdda6900-992e-4708-a4d0-19294a16bb13
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 10-[(3-chloro-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/C35H43ClN2O7/c1-22(2)18-31-35(42)44-29(23(3)14-15-25-10-7-6-8-11-25)12-9-13-32(39)38-28(33(40)37-21-24(4)34(41)45-31)20-26-16-17-30(43-5)27(36)19-26/h6-11,13-17,19,22-24,28-29,31H,12,18,20-21H2,1-5H3,(H,37,40)(H,38,39)
InChI Key QLGFKEFRTAOKJU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H43ClN2O7
Molecular Weight 639.20 g/mol
Exact Mass 638.2758794 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 5.31
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-Chloro-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 - 0.7968 79.68%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5742 57.42%
OATP2B1 inhibitior + 0.7210 72.10%
OATP1B1 inhibitior + 0.8407 84.07%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9906 99.06%
P-glycoprotein inhibitior + 0.9406 94.06%
P-glycoprotein substrate + 0.7479 74.79%
CYP3A4 substrate + 0.7155 71.55%
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 + 0.8155 81.55%
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 - 0.9428 94.28%
Skin irritation - 0.7726 77.26%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9076 90.76%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5176 51.76%
skin sensitisation - 0.8595 85.95%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5136 51.36%
Acute Oral Toxicity (c) III 0.6342 63.42%
Estrogen receptor binding + 0.7662 76.62%
Androgen receptor binding + 0.7751 77.51%
Thyroid receptor binding + 0.6248 62.48%
Glucocorticoid receptor binding + 0.7915 79.15%
Aromatase binding - 0.5245 52.45%
PPAR gamma + 0.7916 79.16%
Honey bee toxicity - 0.6896 68.96%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7600 76.00%
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 96.87% 91.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 96.47% 89.44%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 96.17% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.16% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.16% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.79% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.95% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.12% 96.00%
CHEMBL5957 P21589 5'-nucleotidase 93.62% 97.78%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 93.57% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.02% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 90.27% 90.20%
CHEMBL1937 Q92769 Histone deacetylase 2 90.20% 94.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.10% 95.50%
CHEMBL4302 P08183 P-glycoprotein 1 89.29% 92.98%
CHEMBL3401 O75469 Pregnane X receptor 88.04% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.52% 97.14%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.42% 92.12%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.34% 92.62%
CHEMBL3837 P07711 Cathepsin L 84.13% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.05% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.83% 97.09%
CHEMBL1949 P62937 Cyclophilin A 83.49% 98.57%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.65% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.40% 85.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.35% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.68% 96.47%

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 130236
LOTUS LTS0047120
wikiData Q105223567