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N-[2-(chloromethylidene)-6-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methoxy-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide

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 3f0c00c0-34b2-4f2e-8a10-aecad537888f
Taxonomy Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines
IUPAC Name N-[2-(chloromethylidene)-6-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methoxy-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide
SMILES (Canonical) CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)CC(=CC(=O)N1CC(CC1=O)O)OC)OC
SMILES (Isomeric) CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)CC(=CC(=O)N1CC(CC1=O)O)OC)OC
InChI InChI=1S/C28H45ClN2O6/c1-5-6-7-8-10-13-24(36-3)14-11-9-12-15-26(33)30(2)20-22(19-29)16-25(37-4)18-28(35)31-21-23(32)17-27(31)34/h9,11,18-19,23-24,32H,5-8,10,12-17,20-21H2,1-4H3
InChI Key LCTQNEJUQPJWPJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H45ClN2O6
Molecular Weight 541.10 g/mol
Exact Mass 540.2966149 g/mol
Topological Polar Surface Area (TPSA) 96.40 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-(chloromethylidene)-6-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methoxy-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9690 96.90%
Caco-2 - 0.7159 71.59%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6845 68.45%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8540 85.40%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9816 98.16%
P-glycoprotein inhibitior + 0.7994 79.94%
P-glycoprotein substrate + 0.7118 71.18%
CYP3A4 substrate + 0.7240 72.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.7745 77.45%
CYP2C9 inhibition - 0.8960 89.60%
CYP2C19 inhibition - 0.7597 75.97%
CYP2D6 inhibition - 0.8953 89.53%
CYP1A2 inhibition - 0.8118 81.18%
CYP2C8 inhibition - 0.6430 64.30%
CYP inhibitory promiscuity - 0.9736 97.36%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7438 74.38%
Carcinogenicity (trinary) Non-required 0.4782 47.82%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9382 93.82%
Skin irritation - 0.7756 77.56%
Skin corrosion - 0.9094 90.94%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3888 38.88%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5458 54.58%
skin sensitisation - 0.8629 86.29%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.6949 69.49%
Acute Oral Toxicity (c) III 0.6558 65.58%
Estrogen receptor binding + 0.6860 68.60%
Androgen receptor binding + 0.6243 62.43%
Thyroid receptor binding - 0.5934 59.34%
Glucocorticoid receptor binding + 0.7144 71.44%
Aromatase binding + 0.5453 54.53%
PPAR gamma - 0.5153 51.53%
Honey bee toxicity - 0.7230 72.30%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7423 74.23%
Fish aquatic toxicity - 0.3825 38.25%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.33% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.96% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.34% 94.45%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 92.81% 96.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.93% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.50% 92.86%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.98% 90.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.68% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.21% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.99% 92.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.86% 97.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.12% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.08% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.81% 90.71%
CHEMBL299 P17252 Protein kinase C alpha 85.86% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.83% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.16% 91.81%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.68% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.59% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.55% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.44% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.28% 98.75%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.10% 92.68%
CHEMBL1914 P06276 Butyrylcholinesterase 82.80% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.16% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.95% 95.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.57% 97.47%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.51% 92.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.09% 93.00%
CHEMBL4040 P28482 MAP kinase ERK2 80.02% 83.82%

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 73836948
LOTUS LTS0139018
wikiData Q104170829