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Clemizole

CAT: 0804-HY-30234-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-30234-03Size:10 mg
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Description
Clemizole is an H1 histamine receptor antagonist, is found to substantially inhibit HCV replication. Clemizole is an inhibitor of TRPC5 channel. The IC50 of Clemizole for RNA binding by NS4B is 24±1 nM, whereas its EC50 for viral replication is 8 μM.
CAS Number
442-52-4
UNSPSC
12352005
Target
HCV; HCV Protease; Histamine Receptor; TRP Channel
Type
Reference compound
Related Pathways
Anti-infection; GPCR/G Protein; Immunology/Inflammation; Membrane Transporter/Ion Channel; Metabolic Enzyme/Protease; Neuronal Signaling
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Cancer; Endocrinology; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/Clemizole.html
Concentration
10mM
Purity
98.42
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
ClC1=CC=C(C=C1)CN2C(CN3CCCC3)=NC4=CC=CC=C24
Molecular Formula
C19H20ClN3
Molecular Weight
325.84
References & Citations
[1]Einav S, et al. Discovery of a hepatitis C target and its pharmacological inhibitors by microfluidic affinity analysis. Nat Biotechnol. 2008 Sep;26 (9) :1019-27|[2]Richter JM, et al. Clemizole hydrochloride is a novel and potent inhibitor of transient receptor potential channel TRPC5. Mol Pharmacol. 2014 Nov;86 (5) :514-21|[3]Nishimura T, et al. Using chimeric mice with humanized livers to predict human drug metabolism and a drug-drug interaction. J Pharmacol Exp Ther. 2013 Feb;344 (2) :388-96.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched
Isoform
H1 Receptor

Chemical Information

Clemizole

Clemizole is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a pyrrolidin-1-ylmethyl and a 4-chlorobenzyl groups at positions 2 and 1 respectively. It has a role as a histamine antagonist. It is a member of benzimidazoles, a member of pyrrolidines and a member of monochlorobenzenes. It is a conjugate base of a clemizole(1+). It derives from a hydride of a 1H-benzimidazole.

CAS Number442-52-4
PubChem CID2782
IUPAC Name1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
Molecular FormulaC19H20ClN3
Molecular Weight325.8
XLogP4
Topological Polar Surface Area21.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity377
SMILES
C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
InChIKey
CJXAEXPPLWQRFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Clemizole
CAS: 442-52-4
CID: 2782
Formula: C19H20ClN3
MW: 325.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.8
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass325.1345753
Monoisotopic Mass325.1345753
Topological Polar Surface Area21.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity377
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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