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Methyl 6-chloro-5-[[7-methoxytetradec-4-enoyl(methyl)amino]methyl]-3-oxohex-5-enoate

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 57bc0603-1bdb-4ce3-aefb-e7e2199cf97f
Taxonomy Organic acids and derivatives > Keto acids and derivatives > Beta-keto acids and derivatives
IUPAC Name methyl 6-chloro-5-[[7-methoxytetradec-4-enoyl(methyl)amino]methyl]-3-oxohex-5-enoate
SMILES (Canonical) CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)CC(=O)CC(=O)OC)OC
SMILES (Isomeric) CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)CC(=O)CC(=O)OC)OC
InChI InChI=1S/C24H40ClNO5/c1-5-6-7-8-10-13-22(30-3)14-11-9-12-15-23(28)26(2)19-20(18-25)16-21(27)17-24(29)31-4/h9,11,18,22H,5-8,10,12-17,19H2,1-4H3
InChI Key YLHIQMKJWXSOGP-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H40ClNO5
Molecular Weight 458.00 g/mol
Exact Mass 457.2595011 g/mol
Topological Polar Surface Area (TPSA) 72.90 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 6-chloro-5-[[7-methoxytetradec-4-enoyl(methyl)amino]methyl]-3-oxohex-5-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9581 95.81%
Caco-2 - 0.5500 55.00%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6906 69.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8462 84.62%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9445 94.45%
P-glycoprotein inhibitior + 0.7159 71.59%
P-glycoprotein substrate - 0.5086 50.86%
CYP3A4 substrate + 0.6826 68.26%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8638 86.38%
CYP3A4 inhibition - 0.7305 73.05%
CYP2C9 inhibition - 0.8181 81.81%
CYP2C19 inhibition - 0.5953 59.53%
CYP2D6 inhibition - 0.8863 88.63%
CYP1A2 inhibition - 0.6861 68.61%
CYP2C8 inhibition - 0.6833 68.33%
CYP inhibitory promiscuity - 0.8386 83.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6017 60.17%
Carcinogenicity (trinary) Non-required 0.5456 54.56%
Eye corrosion - 0.9608 96.08%
Eye irritation - 0.9379 93.79%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9195 91.95%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8736 87.36%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8389 83.89%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.7333 73.33%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.7381 73.81%
Acute Oral Toxicity (c) III 0.5549 55.49%
Estrogen receptor binding + 0.6776 67.76%
Androgen receptor binding - 0.6325 63.25%
Thyroid receptor binding - 0.5796 57.96%
Glucocorticoid receptor binding + 0.7852 78.52%
Aromatase binding - 0.5127 51.27%
PPAR gamma + 0.5339 53.39%
Honey bee toxicity - 0.7902 79.02%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7378 73.78%
Fish aquatic toxicity + 0.8879 88.79%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.40% 99.17%
CHEMBL240 Q12809 HERG 97.49% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.85% 97.29%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.36% 95.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.43% 95.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.87% 92.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.78% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.34% 93.56%
CHEMBL2581 P07339 Cathepsin D 89.11% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.81% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.50% 100.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 87.47% 95.52%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 87.37% 97.34%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 87.30% 96.25%
CHEMBL3401 O75469 Pregnane X receptor 86.15% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.99% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 85.79% 92.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.77% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.72% 96.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.10% 91.81%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.96% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.21% 96.90%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.88% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.27% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.15% 94.45%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.53% 97.47%
CHEMBL1781 P11387 DNA topoisomerase I 82.13% 97.00%
CHEMBL299 P17252 Protein kinase C alpha 81.94% 98.03%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.93% 90.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.38% 90.08%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.46% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.43% 100.00%

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 75069246
LOTUS LTS0276208
wikiData Q105350129