Details of the Drug

General Information of Drug (ID: DMJ3ATL)

Drug Name

2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE

Synonyms

HQNO; HOQNO; 2-heptyl-4-hydroxyquinoline n-oxide; 341-88-8; 2-heptylquinolin-4-ol 1-oxide; 2-Heptyl-4-quinolinol 1-oxide; 2-HEPTYL-4-HYDROXYQUINOLINE-1-OXIDE; 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE; 2-(n-Heptyl)-4-hydroxyquinoline N-oxide; CHEBI:28362; 2-Heptyl-4-hydroxyquinoline-N-oxide; 2-n-heptyl-4-hydroxyquinoline-N-oxide; 2-HEPTYL-1-OXY-QUINOLIN-4-OL; Pyo II; UNII-1FU5S5CG6A; 2-Heptyl-4-hydroxyquinoline oxide; KF 8940; BRN 1466419; AC1L1BQL; 1FU5S5CG6A; SCHEMBL429766; CHEMBL1233401; 1-hydroxy-2-heptyl-4-quinolone; CTK4H1880

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

259.339

Topological Polar Surface Area (xlogp)

4.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H21NO2
IUPAC Name: 2-heptyl-1-hydroxyquinolin-4-one
Canonical SMILES: CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O
InChI: InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,19H,2-6,9H2,1H3
InChIKey: ICTVCUOZYWNYHM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1561
ChEBI ID: CHEBI:28362
CAS Number: 341-88-8
DrugBank ID: DB07918
TTD ID: D0BW1H

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Fumarate reductase flavoprotein (Bact frdA)	TTHDSE2	FRDA_HELPY	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2	Fumarate reductase is essential for Helicobacter pylori colonization of the mouse stomach. Microb Pathog. 2000 Nov;29(5):279-87.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.