4-[(6-Benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid

Details

• Internal ID: 7d4195e8-014a-4890-8faf-22aaab30fc82
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid
• InChI: InChI=1S/C18H17NO6/c1-11(18(23)24)7-16(21)19-17(22)14-10-25-13(9-15(14)20)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,24)(H,19,21,22)
• InChI Key: JBQPQUZBAGHRDN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₇NO₆
• Molecular Weight: 343.30 g/mol
• Exact Mass: 343.10558726 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9372	93.72%
Caco-2	-	0.8346	83.46%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7341	73.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8702	87.02%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6561	65.61%
P-glycoprotein inhibitior	-	0.8229	82.29%
P-glycoprotein substrate	-	0.7811	78.11%
CYP3A4 substrate	-	0.5154	51.54%
CYP2C9 substrate	+	0.6054	60.54%
CYP2D6 substrate	-	0.9048	90.48%
CYP3A4 inhibition	-	0.9567	95.67%
CYP2C9 inhibition	-	0.7964	79.64%
CYP2C19 inhibition	-	0.9283	92.83%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.9384	93.84%
CYP2C8 inhibition	-	0.8189	81.89%
CYP inhibitory promiscuity	-	0.9260	92.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5558	55.58%
Eye corrosion	-	0.9953	99.53%
Eye irritation	-	0.9841	98.41%
Skin irritation	-	0.8306	83.06%
Skin corrosion	-	0.9691	96.91%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6031	60.31%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5236	52.36%
skin sensitisation	-	0.9134	91.34%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6315	63.15%
Acute Oral Toxicity (c)	III	0.5431	54.31%
Estrogen receptor binding	+	0.7055	70.55%
Androgen receptor binding	+	0.8367	83.67%
Thyroid receptor binding	-	0.6215	62.15%
Glucocorticoid receptor binding	+	0.5665	56.65%
Aromatase binding	-	0.5410	54.10%
PPAR gamma	+	0.8079	80.79%
Honey bee toxicity	-	0.8559	85.59%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7737	77.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.04%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.84%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.41%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.50%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	91.09%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.96%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.89%	96.09%
CHEMBL2535	P11166	Glucose transporter	86.40%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.05%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.74%	90.71%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.62%	87.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.17%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162899450
• LOTUS: LTS0048583
• wikiData: Q104169372