Details of the Drug

General Information of Drug (ID: DM1EJ6W)

Drug Name

2-Naphthalen-2-ylmethyl-1,2-dihydro-indazol-3-one

Synonyms

CHEMBL3144577; CHEMBL8355; 2-Naphthalen-2-ylmethyl-1,2-dihydro-indazol-3-one; SCHEMBL9645961; BDBM50009006

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)

274.3

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H14N2O
IUPAC Name: 2-(naphthalen-2-ylmethyl)-1H-indazol-3-one
Canonical SMILES: C1=CC=C2C=C(C=CC2=C1)CN3C(=O)C4=CC=CC=C4N3
InChI: InChI=1S/C18H14N2O/c21-18-16-7-3-4-8-17(16)19-20(18)12-13-9-10-14-5-1-2-6-15(14)11-13/h1-11,19H,12H2
InChIKey: UVPPFCAMTBSDRP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[1]
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_HUMAN	Inhibitor	[1]
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]

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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
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

Molecular Expression Atlas (MEA)

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References

1	Indazolinones, a new series of redox-active 5-lipoxygenase inhibitors with built-in selectivity and oral activity. J Med Chem. 1991 Mar;34(3):1028-36.