Details of the Drug

General Information of Drug (ID: DMY3OHK)

Drug Name

4-Hydroxy-3-(1-naphthylmethyl)-2H-chromen-2-one

Synonyms

SCHEMBL7353536; CHEMBL582933; BDBM35549; 4-hydroxy-2H-chromen-2-one core, 25

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)

302.3

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H14O3
IUPAC Name: 4-hydroxy-3-(naphthalen-1-ylmethyl)chromen-2-one
Canonical SMILES: C1=CC=C2C(=C1)C=CC=C2CC3=C(C4=CC=CC=C4OC3=O)O
InChI: InChI=1S/C20H14O3/c21-19-16-10-3-4-11-18(16)23-20(22)17(19)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,21H,12H2
InChIKey: PRHLSJVWKOFWSE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Quinone reductase 1 (NQO1)	DTT	NQO1	2.05E-04	0.89	2.67

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and biological evaluation of coumarin-based inhibitors of NAD(P)H: quinone oxidoreductase-1 (NQO1). J Med Chem. 2009 Nov 26;52(22):7142-56.