N-[(3S)-2,6-dioxo-1-(2-phenylethyl)piperidin-3-yl]-2-methylpropanamide

Details

• Internal ID: 9849bf86-fa72-424d-ae56-e145be960779
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: N-[(3S)-2,6-dioxo-1-(2-phenylethyl)piperidin-3-yl]-2-methylpropanamide
• InChI: InChI=1S/C17H22N2O3/c1-12(2)16(21)18-14-8-9-15(20)19(17(14)22)11-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,21)/t14-/m0/s1
• InChI Key: KTQKPPYVYYYODT-AWEZNQCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂N₂O₃
• Molecular Weight: 302.37 g/mol
• Exact Mass: 302.16304257 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.52
• 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	+	0.9510	95.10%
Caco-2	+	0.6830	68.30%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8073	80.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9443	94.43%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5564	55.64%
BSEP inhibitior	-	0.5901	59.01%
P-glycoprotein inhibitior	-	0.6144	61.44%
P-glycoprotein substrate	+	0.5256	52.56%
CYP3A4 substrate	+	0.5511	55.11%
CYP2C9 substrate	-	0.6157	61.57%
CYP2D6 substrate	-	0.8195	81.95%
CYP3A4 inhibition	-	0.6812	68.12%
CYP2C9 inhibition	-	0.7570	75.70%
CYP2C19 inhibition	+	0.5345	53.45%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.9714	97.14%
CYP2C8 inhibition	-	0.9426	94.26%
CYP inhibitory promiscuity	-	0.8309	83.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6634	66.34%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9895	98.95%
Skin irritation	-	0.7865	78.65%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7679	76.79%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6907	69.07%
skin sensitisation	-	0.9326	93.26%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7083	70.83%
Acute Oral Toxicity (c)	III	0.7281	72.81%
Estrogen receptor binding	-	0.6827	68.27%
Androgen receptor binding	+	0.5978	59.78%
Thyroid receptor binding	-	0.6146	61.46%
Glucocorticoid receptor binding	+	0.5546	55.46%
Aromatase binding	-	0.6636	66.36%
PPAR gamma	-	0.7321	73.21%
Honey bee toxicity	-	0.9543	95.43%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.3834	38.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.22%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.55%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.02%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.99%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.01%	85.14%
CHEMBL4072	P07858	Cathepsin B	88.93%	93.67%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.91%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.18%	91.11%
CHEMBL5028	O14672	ADAM10	82.83%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.79%	90.17%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.95%	96.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.35%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.05%	97.14%

Plants that contains it

• Croton humilis

Cross-Links

• PubChem: 162944993
• LOTUS: LTS0214314
• wikiData: Q105145925