Methyl 1-[2-(furan-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carboxylate

Details

• Internal ID: c7070f9b-610b-4c5b-a6f3-c2b2dfa676cb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: methyl 1-[2-(furan-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carboxylate
• SMILES (Canonical): COC(=O)C1CCC(=O)N1CC(=O)C2=CC=CO2
• SMILES (Isomeric): COC(=O)C1CCC(=O)N1CC(=O)C2=CC=CO2
• InChI: InChI=1S/C12H13NO5/c1-17-12(16)8-4-5-11(15)13(8)7-9(14)10-3-2-6-18-10/h2-3,6,8H,4-5,7H2,1H3
• InChI Key: ZIBXGQZPYZZQRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃NO₅
• Molecular Weight: 251.23 g/mol
• Exact Mass: 251.07937252 g/mol
• Topological Polar Surface Area (TPSA): 76.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7341	73.41%
Caco-2	+	0.7805	78.05%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6830	68.30%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9231	92.31%
P-glycoprotein inhibitior	-	0.9556	95.56%
P-glycoprotein substrate	-	0.7764	77.64%
CYP3A4 substrate	+	0.6036	60.36%
CYP2C9 substrate	-	0.8064	80.64%
CYP2D6 substrate	-	0.8364	83.64%
CYP3A4 inhibition	-	0.9181	91.81%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5876	58.76%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.7699	76.99%
CYP2C8 inhibition	-	0.7798	77.98%
CYP inhibitory promiscuity	-	0.7927	79.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5934	59.34%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.8921	89.21%
Skin irritation	-	0.8422	84.22%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4435	44.35%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6123	61.23%
skin sensitisation	-	0.9061	90.61%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.8022	80.22%
Acute Oral Toxicity (c)	III	0.6903	69.03%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5534	55.34%
Thyroid receptor binding	-	0.8024	80.24%
Glucocorticoid receptor binding	+	0.5627	56.27%
Aromatase binding	-	0.7199	71.99%
PPAR gamma	-	0.6058	60.58%
Honey bee toxicity	-	0.9256	92.56%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.6333	63.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	86.46%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.19%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.98%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.50%	97.09%
CHEMBL3891	P07384	Calpain 1	82.28%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.78%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.17%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.69%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.12%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162916384
• LOTUS: LTS0049725
• wikiData: Q104202422