Details of the Drug

General Information of Drug (ID: DMZEY31)

Drug Name

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

Synonyms

CHEMBL595197; 4,5,6,7-tetrafluoro-3-perfluorophenyl-1H-indazole; SCHEMBL20472960; BDBM50304151

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)

356.15

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C13HF9N2
IUPAC Name: 4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)-2H-indazole
Canonical SMILES: C12=C(NN=C1C(=C(C(=C2F)F)F)F)C3=C(C(=C(C(=C3F)F)F)F)F
InChI: InChI=1S/C13HF9N2/c14-3-1(4(15)7(18)9(20)6(3)17)12-2-5(16)8(19)10(21)11(22)13(2)24-23-12/h(H,23,24)
InChIKey: BLRLNVDCKOMIHM-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 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.