[2-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate

Details

• Internal ID: 800bc4a8-7894-4758-aae8-d09eb41ddb3d
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives
• IUPAC Name: [2-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate
• SMILES (Canonical): COC1CCC(=O)N1C2C(=CCO2)COC(=O)C3=CC=CN3
• SMILES (Isomeric): COC1CCC(=O)N1C2C(=CCO2)COC(=O)C3=CC=CN3
• InChI: InChI=1S/C15H18N2O5/c1-20-13-5-4-12(18)17(13)14-10(6-8-21-14)9-22-15(19)11-3-2-7-16-11/h2-3,6-7,13-14,16H,4-5,8-9H2,1H3
• InChI Key: IDTBQXSKCCAGNA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈N₂O₅
• Molecular Weight: 306.31 g/mol
• Exact Mass: 306.12157168 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 5
• 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	+	0.9012	90.12%
Caco-2	-	0.6051	60.51%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5999	59.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9066	90.66%
OATP1B3 inhibitior	+	0.9286	92.86%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7576	75.76%
P-glycoprotein inhibitior	-	0.6008	60.08%
P-glycoprotein substrate	-	0.6912	69.12%
CYP3A4 substrate	+	0.6575	65.75%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8565	85.65%
CYP3A4 inhibition	-	0.8284	82.84%
CYP2C9 inhibition	-	0.6547	65.47%
CYP2C19 inhibition	-	0.6240	62.40%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.6787	67.87%
CYP2C8 inhibition	+	0.5179	51.79%
CYP inhibitory promiscuity	-	0.7685	76.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5818	58.18%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9530	95.30%
Skin irritation	-	0.7955	79.55%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7045	70.45%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5234	52.34%
skin sensitisation	-	0.8696	86.96%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7606	76.06%
Acute Oral Toxicity (c)	III	0.6300	63.00%
Estrogen receptor binding	-	0.6124	61.24%
Androgen receptor binding	-	0.5850	58.50%
Thyroid receptor binding	-	0.7274	72.74%
Glucocorticoid receptor binding	-	0.6533	65.33%
Aromatase binding	-	0.6219	62.19%
PPAR gamma	-	0.5998	59.98%
Honey bee toxicity	-	0.8861	88.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9172	91.72%

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	99.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.82%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.51%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.00%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.13%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.52%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.07%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.53%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.45%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.16%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.62%	93.99%

Plants that contains it

• Brachystemma calycinum

Cross-Links

• PubChem: 21672074
• LOTUS: LTS0010510
• wikiData: Q105111503