1-Oxo-1,2-dihydroisoquinoline-4-carboxylic acid

Details

• Internal ID: 9892cd62-eee2-45e1-b085-69e91d6f7511
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives
• IUPAC Name: 1-oxo-2H-isoquinoline-4-carboxylic acid
• SMILES (Canonical): C1=CC=C2C(=C1)C(=CNC2=O)C(=O)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=CNC2=O)C(=O)O
• InChI: InChI=1S/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)
• InChI Key: IMEDZEDITFIMAK-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₇NO₃
• Molecular Weight: 189.17 g/mol
• Exact Mass: 189.042593085 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 0.60

Synonyms

• 1-oxo-1,2-dihydro-4-isoquinolinecarboxylic acid
• 1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid
• 1-oxo-2H-isoquinoline-4-carboxylic acid
• MFCD00140316
• 4-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-
• 1-Hydroxyisoquinoline-4-carboxylic acid
• 1-OXO-1,2-DIHYDRO-ISOQUINOLINE-4-CARBOXYLIC ACID
• Bionet2_000184
• 1-oxo-1,2-dihydro-4-isoquinolinecarboxylicacid
• MLS000756060
• SCHEMBL2676355
• CHEMBL1483323
• AMY5551
• DTXSID20349120
• IMEDZEDITFIMAK-UHFFFAOYSA-N
• HMS1364I08
• HMS2618E04
• BBL028267
• STL374031
• STL521410
• AKOS005069162
• AKOS024064577
• AC-31848
• SMR000337737
• A6013
• CS-0007678
• FT-0639148
• EN300-173241
• 10B-046
• J-505040
• Z1198151126
• 1-oxo-1,2-dihydro-4-isoquinolinecarboxylic acid, AldrichCPR
• InChI=1/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	35481.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.84%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.47%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.54%	98.95%
CHEMBL2535	P11166	Glucose transporter	85.63%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.26%	94.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.59%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.25%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.26%	83.00%

Plants that contains it

• Rubus idaeus

Cross-Links

• PubChem: 643161
• NPASS: NPC164340
• ChEMBL: CHEMBL1483323