H4 antagonist 48   Click here for help

GtoPdb Ligand ID: 9879

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 48 is an orally active, selective histamine H4 receptor antagonist that was developed as a potential therapy for the pruritis and inflammation associated with atopic dermatitis [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 84.13
Molecular weight 334.03
XLogP 2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC1CN(C1)c1nc2ncc(cc2n2c1nnn2)Br
Isomeric SMILES CNC1CN(C1)c1nc2ncc(cc2n2c1nnn2)Br
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
InChI Key ICGICUHMULRYIQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 363894173
PubChem CID 71548412
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