3-Ethyl-2,5-pyrazinedipropanoic acid

Details

• Internal ID: 7a2168cd-418c-4786-8508-09e9a575c095
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 3-[5-(2-carboxyethyl)-6-ethylpyrazin-2-yl]propanoic acid
• SMILES (Canonical): CCC1=NC(=CN=C1CCC(=O)O)CCC(=O)O
• SMILES (Isomeric): CCC1=NC(=CN=C1CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C12H16N2O4/c1-2-9-10(4-6-12(17)18)13-7-8(14-9)3-5-11(15)16/h7H,2-6H2,1H3,(H,15,16)(H,17,18)
• InChI Key: NSWUBRQHHXZJMQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆N₂O₄
• Molecular Weight: 252.27 g/mol
• Exact Mass: 252.11100700 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 0.30

Synonyms

• 3-[5-(2-carboxyethyl)-6-ethyl-pyrazin-2-yl]propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	94.55%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	90.78%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.02%	86.33%
CHEMBL1781	P11387	DNA topoisomerase I	87.37%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.99%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.88%	96.00%
CHEMBL202	P00374	Dihydrofolate reductase	80.84%	89.92%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.46%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102114047
• LOTUS: LTS0210776
• wikiData: Q77369099