4-Amino-7-methoxy-2,6-dimethylisoquinoline-3,5,8-trione

Details

• Internal ID: 9e889626-7e88-423f-a9a8-315a286ccc30
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
• IUPAC Name: 4-amino-7-methoxy-2,6-dimethylisoquinoline-3,5,8-trione
• SMILES (Canonical): CC1=C(C(=O)C2=CN(C(=O)C(=C2C1=O)N)C)OC
• SMILES (Isomeric): CC1=C(C(=O)C2=CN(C(=O)C(=C2C1=O)N)C)OC
• InChI: InChI=1S/C12H12N2O4/c1-5-9(15)7-6(10(16)11(5)18-3)4-14(2)12(17)8(7)13/h4H,13H2,1-3H3
• InChI Key: UPWJCCNAQFLEDR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂N₂O₄
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.07970687 g/mol
• Topological Polar Surface Area (TPSA): 89.70 Ų
• XlogP: 0.00

Synonyms

There are no found synonyms.

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.11%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.44%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.21%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.98%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.75%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23428304
• LOTUS: LTS0081120
• wikiData: Q105277032