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10-[(3-Chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-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 ebcc3e0f-9288-4d02-90d6-974260cc9e77
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H41ClN2O8/c1-20(2)17-28-34(41)44-26(21(3)31-32(45-31)23-9-6-5-7-10-23)11-8-12-29(38)37-25(33(40)36-16-15-30(39)43-28)19-22-13-14-27(42-4)24(35)18-22/h5-10,12-14,18,20-21,25-26,28,31-32H,11,15-17,19H2,1-4H3,(H,36,40)(H,37,38)
InChI Key ATKRDMWWPRZLSY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H41ClN2O8
Molecular Weight 641.10 g/mol
Exact Mass 640.2551440 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 8
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]-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-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 + 0.9540 95.40%
Caco-2 - 0.8086 80.86%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6299 62.99%
OATP2B1 inhibitior + 0.5758 57.58%
OATP1B1 inhibitior + 0.8489 84.89%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.9768 97.68%
P-glycoprotein inhibitior + 0.9315 93.15%
P-glycoprotein substrate + 0.7333 73.33%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition + 0.8097 80.97%
CYP2C9 inhibition - 0.7440 74.40%
CYP2C19 inhibition - 0.6379 63.79%
CYP2D6 inhibition - 0.8455 84.55%
CYP1A2 inhibition - 0.7680 76.80%
CYP2C8 inhibition + 0.7732 77.32%
CYP inhibitory promiscuity - 0.7163 71.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7138 71.38%
Carcinogenicity (trinary) Non-required 0.5253 52.53%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9419 94.19%
Skin irritation - 0.7616 76.16%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8445 84.45%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5989 59.89%
skin sensitisation - 0.8490 84.90%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6102 61.02%
Acute Oral Toxicity (c) III 0.6050 60.50%
Estrogen receptor binding + 0.7868 78.68%
Androgen receptor binding + 0.7189 71.89%
Thyroid receptor binding + 0.5833 58.33%
Glucocorticoid receptor binding + 0.7798 77.98%
Aromatase binding + 0.5265 52.65%
PPAR gamma + 0.8000 80.00%
Honey bee toxicity - 0.7548 75.48%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9728 97.28%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.48% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 97.20% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.58% 91.11%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 96.26% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.57% 97.09%
CHEMBL3837 P07711 Cathepsin L 92.45% 96.61%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.44% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.74% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.25% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.15% 92.62%
CHEMBL5957 P21589 5'-nucleotidase 90.88% 97.78%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.62% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.48% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.28% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.89% 97.14%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.54% 89.44%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.30% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.48% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.25% 85.14%
CHEMBL4208 P20618 Proteasome component C5 84.36% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.34% 100.00%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 82.54% 99.09%
CHEMBL255 P29275 Adenosine A2b receptor 82.28% 98.59%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 80.05% 96.00%
CHEMBL1255126 O15151 Protein Mdm4 80.01% 90.20%

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 72813875
LOTUS LTS0008931
wikiData Q105100124