Details of the Drug

General Information of Drug (ID: DME86OK)

Drug Name

3-[4-(4-Fluoro-phenoxy)-phenyl]-1H-pyrazole

Synonyms

CHEMBL38031; 3-[4-(4-Fluorophenoxy)phenyl]-1H-pyrazole; 3-(4-(4-Fluorophenoxy)phenyl)-1H-pyrazole; 3-[4-(4-Fluoro-phenoxy)-phenyl]-1H-pyrazole; SCHEMBL1385301; CTK7C0984; CGMPMLHCCFCLQL-UHFFFAOYSA-N; BDBM50141066; ZINC13559818

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

254.26

Topological Polar Surface Area (xlogp)

3.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H11FN2O
IUPAC Name: 5-[4-(4-fluorophenoxy)phenyl]-1H-pyrazole
Canonical SMILES: C1=CC(=CC=C1C2=CC=NN2)OC3=CC=C(C=C3)F
InChI: InChI=1S/C15H11FN2O/c16-12-3-7-14(8-4-12)19-13-5-1-11(2-6-13)15-9-10-17-18-15/h1-10H,(H,17,18)
InChIKey: CGMPMLHCCFCLQL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9816478
TTD ID: D0KH1D

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated sodium channel alpha Nav1.4 (SCN4A)	TT84DRB	SCN4A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	3-(4-phenoxyphenyl)pyrazoles: a novel class of sodium channel blockers. J Med Chem. 2004 Mar 11;47(6):1547-52.
2	Tolperisone-type drugs inhibit spinal reflexes via blockade of voltage-gated sodium and calcium channels. J Pharmacol Exp Ther. 2005 Dec;315(3):1237-46.
3	Oxadiazolylindazole sodium channel modulators are neuroprotective toward hippocampal neurones. J Med Chem. 2009 May 14;52(9):2694-707.
4	Point mutations in segment I-S6 render voltage-gated Na+ channels resistant to batrachotoxin. Proc Natl Acad Sci U S A. 1998 Mar 3;95(5):2653-8.
5	Structure/function characterization of micro-conotoxin KIIIA, an analgesic, nearly irreversible blocker of mammalian neuronal sodium channels. J Biol Chem. 2007 Oct 19;282(42):30699-706.