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

Details

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Cinchona calisaya
• Thymus vulgaris

Cross-Links

• PubChem: 5315886
• NPASS: NPC129939