Details of the Drug

General Information of Drug (ID: DMEQ063)

Drug Name

2-(4-Phenyl-butyl)-1,2-dihydro-indazol-3-one

Synonyms

CHEMBL3144714; 2-(4-Phenyl-butyl)-1,2-dihydro-indazol-3-one; CHEMBL269654; BDBM50009016

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)

266.34

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H18N2O
IUPAC Name: 2-(4-phenylbutyl)-1H-indazol-3-one
Canonical SMILES: C1=CC=C(C=C1)CCCCN2C(=O)C3=CC=CC=C3N2
InChI: InChI=1S/C17H18N2O/c20-17-15-11-4-5-12-16(15)18-19(17)13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12,18H,6-7,10,13H2
InChIKey: VMGHZFARQGLROM-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.