Details of the Drug

General Information of Drug (ID: DMTC7J2)

Drug Name

4,5,6,7-tetrafluoro-3-methyl-1H-indazole

Synonyms

4,5,6,7-tetrafluoro-3-methyl-1H-indazole; 220057-70-5; CHEMBL593307; SCHEMBL13122192; ZINC34415295; AKOS024258260; FCH3137367; AJ-88433; AX8289182

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)

204.12

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C8H4F4N2
IUPAC Name: 4,5,6,7-tetrafluoro-3-methyl-2H-indazole
Canonical SMILES: CC1=C2C(=C(C(=C(C2=NN1)F)F)F)F
InChI: InChI=1S/C8H4F4N2/c1-2-3-4(9)5(10)6(11)7(12)8(3)14-13-2/h1H3,(H,13,14)
InChIKey: MEHLPQAUVAMMPE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nitric-oxide synthase brain (NOS1)	TTZUFI5	NOS1_HUMAN	Inhibitor	[1]
Nitric-oxide synthase inducible (NOS2)	TTF10I9	NOS2_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
Nitric-oxide synthase inducible (NOS2)	DTT	NOS2	4.24E-02	-0.27	-0.88

Molecular Expression Atlas (MEA)

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References

1	Fluorinated indazoles as novel selective inhibitors of nitric oxide synthase (NOS): synthesis and biological evaluation. Bioorg Med Chem. 2009 Sep 1;17(17):6180-7.