Details of the Drug

General Information of Drug (ID: DM94PBL)

Drug Name

2-Hexyl-4-(4-isobutyl-phenyl)-1H-imidazole

Synonyms

CHEMBL331942; SCHEMBL4812369

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): 1

Molecular Weight (mw)

284.4

Topological Polar Surface Area (xlogp)

6.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C19H28N2
IUPAC Name: 2-hexyl-5-[4-(2-methylpropyl)phenyl]-1H-imidazole
Canonical SMILES: CCCCCCC1=NC=C(N1)C2=CC=C(C=C2)CC(C)C
InChI: InChI=1S/C19H28N2/c1-4-5-6-7-8-19-20-14-18(21-19)17-11-9-16(10-12-17)13-15(2)3/h9-12,14-15H,4-8,13H2,1-3H3,(H,20,21)
InChIKey: DJDWXDSQUIVYCH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9795821
CAS Number: 478869-61-3
TTD ID: D08VUM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sodium channel unspecific (NaC)	TTRK8B9	NOUNIPROTAC	Inhibitor	[1]
Voltage-gated sodium channel alpha Nav1.3 (SCN3A)	TTAXZ0K	SCN3A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2-Alkyl-4-arylimidazoles: structurally novel sodium channel modulators. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3521-3.
2	Lacosamide: a new approach to target voltage-gated sodium currents in epileptic disorders. CNS Drugs. 2009;23(7):555-68.
3	Sidedness of carbamazepine accessibility to voltage-gated sodium channels. Mol Pharmacol. 2014 Feb;85(2):381-7.
4	Antiepileptic drugs and relapse after epilepsy surgery. Epileptic Disord. 2008 Sep;10(3):193-8.
5	Progress report on new antiepileptic drugs: a summary of the Ninth Eilat Conference (EILAT IX). Epilepsy Res. 2009 Jan;83(1):1-43.
6	Synthesis and pharmacological evaluation of phenylacetamides as sodium-channel blockers. J Med Chem. 1994 Jan 21;37(2):268-74.
7	Medicinal chemistry of neuronal voltage-gated sodium channel blockers. J Med Chem. 2001 Jan 18;44(2):115-37.
8	Block of neuronal tetrodotoxin-resistant Na+ currents by stereoisomers of piperidine local anesthetics. Anesth Analg. 2000 Dec;91(6):1499-505.
9	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
10	In vitro assays for repellents and deterrents for ticks: differing effects of products when tested with attractant or arrestment stimuli. Med Vet Entomol. 2003 Dec;17(4):370-8.
11	Emerging drugs for epilepsy. Expert Opin Emerg Drugs. 2007 Sep;12(3):407-22.
12	Sodium channel blockers: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015 Mar;25(3):279-90.
13	Synthesis and structure-activity relationships of 6,7-benzomorphan derivatives as use-dependent sodium channel blockers for the treatment of stroke. J Med Chem. 2002 Aug 15;45(17):3755-64.
14	Discovery of (2S)-1-(4-amino-2,3,5- trimethylphenoxy)-3-[4-[4-(4- fluorobenzyl)phenyl]-1-piperazinyl]-2-propanol dimethanesulfonate (SUN N8075): a ... J Med Chem. 2000 Sep 7;43(18):3372-6.
15	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 580).