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
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
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]
Molecular Interaction Atlas (MIA) 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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Investigation of the histamine H3 receptor binding site. Design and synthesis of hybrid agonists with a lipophilic side chain. J Med Chem. 2010 Sep 9;53(17):6445-56.
2 Role of hydrophobic substituents on the terminal nitrogen of histamine in receptor binding and agonist activity: development of an orally active hi... J Med Chem. 2010 May 13;53(9):3840-4.
3 Synthesis and structure-activity relationships of N-aryl-piperidine derivatives as potent (partial) agonists for human histamine H3 receptor. Bioorg Med Chem. 2010 Jul 15;18(14):5441-8.