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H4R antagonist 1

CAT: 0931-T11532-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T11532-01Size:25 mg
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CAS Number
1429375-54-1
Target
Histamine Receptor
Related Pathways
GPCR/G Protein, Immunology/Inflammation, Neuroscience
Bioactivity
H4R antagonist 1 is a highly selective histamine H4 receptor (H4R) antagonist (IC50: 27 nM) . H4R antagonist 1 does not show any noticeable binding affinity to other subtypes of histamine receptors, H1R, H2R, and H3R.
Smiles
CNC1CN(C1)c1nc2ncc(Br)cc2n2nnnc12
Molecular Formula
C11H11BrN8
Molecular Weight
335.16
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H4R antagonist 1
CAS Number1429375-54-1
PubChem CID71548412
IUPAC Name1-(12-bromo-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylazetidin-3-amine
Molecular FormulaC11H11BrN8
Molecular Weight335.16
XLogP0.5
Topological Polar Surface Area84.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity364
SMILES
CNC1CN(C1)C2=NC3=C(C=C(C=N3)Br)N4C2=NN=N4
InChI
InChI=1S/C11H11BrN8/c1-13-7-4-19(5-7)10-11-16-17-18-20(11)8-2-6(12)3-14-9(8)15-10/h2-3,7,13H,4-5H2,1H3
InChIKey
ICGICUHMULRYIQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of H4R antagonist 1
CAS: 1429375-54-1
CID: 71548412
Formula: C11H11BrN8
MW: 335.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight335.16
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass334.02900
Monoisotopic Mass334.02900
Topological Polar Surface Area84.1 Ų
Heavy Atom Count20
Formal Charge0
Complexity364
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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