Details of the Drug

General Information of Drug (ID: DM3R2D1)

Drug Name

4-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole

Synonyms

CHEMBL1224656; BDBM50325809

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): 1

Molecular Weight (mw)

321.3

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H10F3NOS
IUPAC Name: 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole
Canonical SMILES: C1=CC=C(C(=C1)C2=CC(=CC=C2)C3=CSC=N3)OC(F)(F)F
InChI: InChI=1S/C16H10F3NOS/c17-16(18,19)21-15-7-2-1-6-13(15)11-4-3-5-12(8-11)14-9-22-10-20-14/h1-10H
InChIKey: AJYWSJBYBSJCBJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated sodium channel alpha Nav1.7 (SCN9A)	TT4G2JS	SCN9A_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
Voltage-gated sodium channel alpha Nav1.7 (SCN9A)	DTT	SCN9A	1.42E-03	-0.12	-0.36

Molecular Expression Atlas (MEA)

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References

1	Substituted biaryl oxazoles, imidazoles, and thiazoles as sodium channel blockers. Bioorg Med Chem Lett. 2010 Sep 15;20(18):5536-40.