Details of the Drug

General Information of Drug (ID: DMZVBPG)

Drug Name

2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole

Synonyms

4-(2-(4-tert-butylphenylthio)ethyl)-1H-imidazole; 4-(2-(40-tert-butylphenylthio)ethyl)-1H-imidazole

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

260.399

Topological Polar Surface Area (xlogp)

4.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C15H20N2S
IUPAC Name: 5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)SCCC2=CN=CN2
InChI: InChI=1S/C15H20N2S/c1-15(2,3)12-4-6-14(7-5-12)18-9-8-13-10-16-11-17-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 46222048
TTD ID: D01JXM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[2]
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[2]
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Inhibitor	[1]
Histamine H4 receptor (H4R)	TTXJ178	HRH4_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Histamine H3 receptor (H3R)	DTT	HRH3	3.62E-02	-0.09	-0.22

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

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