3-[(3R,4R)-3-ethyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one

Details

• Internal ID: 813fb780-4309-4938-b8c6-786948c74b30
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives
• IUPAC Name: 3-[(3R,4R)-3-ethyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one
• InChI: InChI=1S/C21H28N2O2/c1-4-15-14-23(2)12-10-16(15)5-8-21(24)18-9-11-22-20-7-6-17(25-3)13-19(18)20/h6-7,9,11,13,15-16H,4-5,8,10,12,14H2,1-3H3/t15-,16+/m0/s1
• InChI Key: MPRQXZAUJGRFNI-JKSUJKDBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈N₂O₂
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.215078140 g/mol
• Topological Polar Surface Area (TPSA): 42.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.7577	75.77%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6651	66.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.9651	96.51%
P-glycoprotein inhibitior	-	0.4545	45.45%
P-glycoprotein substrate	+	0.7730	77.30%
CYP3A4 substrate	+	0.5942	59.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5411	54.11%
CYP3A4 inhibition	+	0.5365	53.65%
CYP2C9 inhibition	-	0.9362	93.62%
CYP2C19 inhibition	-	0.9072	90.72%
CYP2D6 inhibition	-	0.5990	59.90%
CYP1A2 inhibition	-	0.7318	73.18%
CYP2C8 inhibition	+	0.4578	45.78%
CYP inhibitory promiscuity	-	0.7292	72.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.9676	96.76%
Skin irritation	-	0.7827	78.27%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.9141	91.41%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8912	89.12%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.9299	92.99%
Acute Oral Toxicity (c)	III	0.7246	72.46%
Estrogen receptor binding	-	0.6386	63.86%
Androgen receptor binding	+	0.6220	62.20%
Thyroid receptor binding	+	0.6344	63.44%
Glucocorticoid receptor binding	-	0.6704	67.04%
Aromatase binding	+	0.6798	67.98%
PPAR gamma	-	0.6344	63.44%
Honey bee toxicity	-	0.9097	90.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7187	71.87%

Targets

Proven Targets:

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	99.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.59%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.08%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.23%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.72%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.04%	94.00%
CHEMBL2535	P11166	Glucose transporter	90.29%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.44%	92.94%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.30%	97.53%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.56%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.78%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.76%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.69%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.47%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.04%	86.33%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	86.49%	96.47%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.72%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.33%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.01%	97.09%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.65%	92.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.43%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.89%	90.24%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.57%	81.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.56%	97.25%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.26%	93.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.12%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	80.10%	98.59%

Plants that contains it

• Guettarda trimera

Cross-Links

• PubChem: 162878611
• LOTUS: LTS0215534
• wikiData: Q105169697