3-(2-Ethenylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one

Details

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Internal ID f5ee6639-8321-4196-90ff-b33c16518f59
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives
IUPAC Name 3-(2-ethenylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one
SMILES (Canonical) C=CC1CC(CCN1)CCC(=O)C2=CC=NC3=CC=CC=C23
SMILES (Isomeric) C=CC1CC(CCN1)CCC(=O)C2=CC=NC3=CC=CC=C23
InChI InChI=1S/C19H22N2O/c1-2-15-13-14(9-11-20-15)7-8-19(22)17-10-12-21-18-6-4-3-5-16(17)18/h2-6,10,12,14-15,20H,1,7-9,11,13H2
InChI Key FGKYKJLNDFLCPJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H22N2O
Molecular Weight 294.40 g/mol
Exact Mass 294.173213330 g/mol
Topological Polar Surface Area (TPSA) 42.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.75
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(2-Ethenylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 + 0.5729 57.29%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6643 66.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9177 91.77%
OATP1B3 inhibitior + 0.9509 95.09%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior + 0.6750 67.50%
BSEP inhibitior + 0.7505 75.05%
P-glycoprotein inhibitior - 0.6222 62.22%
P-glycoprotein substrate - 0.5307 53.07%
CYP3A4 substrate + 0.5868 58.68%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate + 0.3765 37.65%
CYP3A4 inhibition + 0.6029 60.29%
CYP2C9 inhibition - 0.6304 63.04%
CYP2C19 inhibition - 0.6188 61.88%
CYP2D6 inhibition + 0.5856 58.56%
CYP1A2 inhibition + 0.8499 84.99%
CYP2C8 inhibition + 0.7778 77.78%
CYP inhibitory promiscuity + 0.5914 59.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7730 77.30%
Eye corrosion - 0.9793 97.93%
Eye irritation - 0.9511 95.11%
Skin irritation - 0.6868 68.68%
Skin corrosion - 0.9126 91.26%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8353 83.53%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.6254 62.54%
skin sensitisation - 0.8342 83.42%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8024 80.24%
Acute Oral Toxicity (c) III 0.6505 65.05%
Estrogen receptor binding + 0.6021 60.21%
Androgen receptor binding - 0.6045 60.45%
Thyroid receptor binding + 0.5396 53.96%
Glucocorticoid receptor binding - 0.5184 51.84%
Aromatase binding + 0.6660 66.60%
PPAR gamma + 0.6424 64.24%
Honey bee toxicity - 0.7803 78.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.6680 66.80%

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 98.28% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.37% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.94% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.20% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.38% 97.25%
CHEMBL228 P31645 Serotonin transporter 87.87% 95.51%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.74% 99.23%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 86.52% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.98% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.40% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.47% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.91% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.72% 100.00%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 80.25% 81.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.24% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.06% 92.62%

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.
Cinchona calisaya
Thymus vulgaris

Cross-Links

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PubChem 5315886
NPASS NPC129939