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Antihistamine-1

CAT: 0804-HY-100238-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100238-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Antihistamine-1 is a H1-antihistamine (Ki=6.9 nM) with acceptable blood-brain barrier penetration and also an inhibitor of CYP2D6 and hERG channel with IC50s of 5.4 and 0.8 μM, respectively.
CAS Number
1186430-60-3
UNSPSC
12352005
Target
Cytochrome P450; Histamine Receptor; Potassium Channel
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation; Membrane Transporter/Ion Channel; Metabolic Enzyme/Protease; Neuronal Signaling
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Neurological Disease; Endocrinology
Assay Protocol
https://www.medchemexpress.com/Antihistamine-1.html
Purity
99.08
Solubility
DMSO : 25 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
CC1=CN(C2CCN(C3=NC4=CC=CC=C4N3CC5=CC=C(F)C=C5)CC2)N=C1
Molecular Formula
C23H24FN5
Molecular Weight
389.47
References & Citations
[1]Lavrador-Erb K, et al. The discovery and structure-activity relationships of 2- (piperidin-3-yl) -1H-benzimidazoles as selective, CNS penetrating H1-antihistamines for insomnia. Bioorg Med Chem Lett. 2010 May 1;20 (9) :2916-9.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CYP2; H1 Receptor

Chemical Information

Antihistamine-1
CAS Number1186430-60-3
PubChem CID45272895
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]benzimidazole
Molecular FormulaC23H24FN5
Molecular Weight389.5
XLogP4.4
Topological Polar Surface Area38.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity531
SMILES
CC1=CN(N=C1)C2CCN(CC2)C3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F
InChI
InChI=1S/C23H24FN5/c1-17-14-25-29(15-17)20-10-12-27(13-11-20)23-26-21-4-2-3-5-22(21)28(23)16-18-6-8-19(24)9-7-18/h2-9,14-15,20H,10-13,16H2,1H3
InChIKey
YGQQBKYVKLZEMA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antihistamine-1
CAS: 1186430-60-3
CID: 45272895
Formula: C23H24FN5
MW: 389.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.5
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass389.20157395
Monoisotopic Mass389.20157395
Topological Polar Surface Area38.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity531
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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