1-Methyl-2-quinolone

Details

• Internal ID: 0495643c-9bfe-4ba6-9d31-ed943ec344d8
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: 1-methylquinolin-2-one
• SMILES (Canonical): CN1C(=O)C=CC2=CC=CC=C21
• SMILES (Isomeric): CN1C(=O)C=CC2=CC=CC=C21
• InChI: InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
• InChI Key: QYEMNJMSULGQRD-UHFFFAOYSA-N
• Popularity: 60 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NO
• Molecular Weight: 159.18 g/mol
• Exact Mass: 159.068413911 g/mol
• Topological Polar Surface Area (TPSA): 20.30 Ų
• XlogP: 1.40

Synonyms

• 606-43-9
• 1-Methyl-2-quinolone
• N-Methylcarbostyril
• 1-METHYLQUINOLIN-2(1H)-ONE
• 1-methylquinolin-2-one
• 1-Methylcarbostyril
• 2(1H)-Quinolinone, 1-methyl-
• Carbostyril, 1-methyl-
• 1-Methyl-2(1H)-quinolinone
• 1-Methyl-2(1H)-quinolone
• 1-methyl-1,2-dihydroquinolin-2-one
• N-methyl-2-quinolone
• MLS002637847
• CHEMBL216146
• UQ470VV48X
• NSC-5873
• MFCD00024051
• 147172-12-1
• NSC 5873
• AI3-24119
• 1-methyl-quinolin-2-one
• N-Methyl-quinolin-2-one
• C3b N-Methyl-2-quinolone
• 2-Hydroxy-1-methylquinoline
• UNII-UQ470VV48X
• 1-methyl-1H-quinolin-2-one
• SCHEMBL248619
• DTXSID1060552
• QYEMNJMSULGQRD-UHFFFAOYSA-
• NSC5873
• HMS3604D09
• BDBM50157646
• AKOS000276919
• CS-W023164
• DB04580
• HR-0330
• PD005991
• SMR001547359
• SY130700
• FT-0632523
• A832822
• AO-840/40233519
• Q27095322
• F3308-4039
• InChI=1/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3

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
CHEMBL3594	Q16790	Carbonic anhydrase IX	44.6 nM	Ki	via Super-PRED
CHEMBL3242	O43570	Carbonic anhydrase XII	83.5 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.45%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.63%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.97%	86.33%
CHEMBL3524	P56524	Histone deacetylase 4	83.80%	92.97%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.33%	93.99%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	82.12%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.54%	99.23%

Plants that contains it

• Angostura trifoliata

Cross-Links

• PubChem: 11820
• LOTUS: LTS0235885
• wikiData: Q27095322