Details of the Drug

General Information of Drug (ID: DMM3QPL)

Drug Name

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

Synonyms

CHEMBL571283; SCHEMBL7354617; BDBM35550; 4-hydroxy-2H-chromen-2-one core, 26

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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-2-ylmethyl)chromen-2-one
Canonical SMILES: C1=CC=C2C=C(C=CC2=C1)CC3=C(C4=CC=CC=C4OC3=O)O
InChI: InChI=1S/C20H14O3/c21-19-16-7-3-4-8-18(16)23-20(22)17(19)12-13-9-10-14-5-1-2-6-15(14)11-13/h1-11,21H,12H2
InChIKey: UHCUHNQBQRRJOC-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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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.