Details of the Drug

General Information of Drug (ID: DMIY5QU)

Drug Name

4-(7,7-Dimethyl-oct-3-ynyl)-1H-imidazole

Synonyms

CHEMBL280076; 4-(7,7-Dimethyl-oct-3-ynyl)-1H-imidazole; 1H-Imidazole, 5-(7,7-dimethyl-3-octyn-1-yl)-; SCHEMBL7619037; PDSP1_000108; BDBM50070214; PDSP2_000108; GT 2293; 209599-16-6

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): 0

Molecular Weight (mw)

204.31

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C13H20N2
IUPAC Name: 5-(7,7-dimethyloct-3-ynyl)-1H-imidazole
Canonical SMILES: CC(C)(C)CCC#CCCC1=CN=CN1
InChI: InChI=1S/C13H20N2/c1-13(2,3)9-7-5-4-6-8-12-10-14-11-15-12/h10-11H,6-9H2,1-3H3,(H,14,15)
InChIKey: CNQBABLURIQXNU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10219888
TTD ID: D00RUN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Inhibitor	[1]

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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

1	New acetylene based histamine H3 receptor antagonists derived from the marine natural product verongamine. Bioorg Med Chem Lett. 1998 May 19;8(10):1133-8.