Details of the Drug

General Information of Drug (ID: DMGB1QU)

Drug Name

2-Pyridin-4-ylmethyl-1,2-dihydro-indazol-3-one

Synonyms

CHEMBL3144718; 2-Pyridin-4-ylmethyl-1,2-dihydro-indazol-3-one; CHEMBL274331; BDBM50008994; ZINC107084657; AKOS023543920

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)

225.25

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H11N3O
IUPAC Name: 2-(pyridin-4-ylmethyl)-1H-indazol-3-one
Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(N2)CC3=CC=NC=C3
InChI: InChI=1S/C13H11N3O/c17-13-11-3-1-2-4-12(11)15-16(13)9-10-5-7-14-8-6-10/h1-8,15H,9H2
InChIKey: CCCUFFBZCPVPFV-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]

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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
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

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.