Details of the Drug

General Information of Drug (ID: DMO6LID)

Drug Name

3-(4-Phenoxy-phenyl)-1H-pyrazole

Synonyms

5-(4-phenoxyphenyl)-1H-pyrazole; CHEMBL41864; 111273-31-5; 1H-Pyrazole, 3-(4-phenoxyphenyl)-; 3-(4-Phenoxy-phenyl)-1H-pyrazole; ACMC-20me6r; AC1MD5RK; Maybridge3_001296; Oprea1_637414; MLS000851363; SCHEMBL3364770; CTK0G1854; DTXSID00384478; MolPort-001-792-591; SGQSMRQYEPPNIA-UHFFFAOYSA-N; 3-(4-phenoxyphenyl)-1H-pyrazole; HMS2799J18; HMS1434K20; BDBM50141064; ZINC13559817; AKOS023552923; MCULE-9803599814; IDI1_012683

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)

236.27

Topological Polar Surface Area (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H12N2O
IUPAC Name: 5-(4-phenoxyphenyl)-1H-pyrazole
Canonical SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=CC=NN3
InChI: InChI=1S/C15H12N2O/c1-2-4-13(5-3-1)18-14-8-6-12(7-9-14)15-10-11-16-17-15/h1-11H,(H,16,17)
InChIKey: SGQSMRQYEPPNIA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2806138
CAS Number: 111273-31-5
TTD ID: D0M5VF

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.