aminopyridine 2   

GtoPdb Ligand ID: 10051

Compound class: Synthetic organic
Comment: Aminopyridine 2 is a mechanism based myeloperoxidase (MPO) inhibitor [1]. It is an irreversible inhibitor. Aminopyridine 2 is orally bioavailable and offers a pharmacological tool that is suitable for evaluating the importance of MPO in preclinical models of chronic inflammatory diseases.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 80.04
Molecular weight 320.03
XLogP 2.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1ccc(cc1)Br)NCc1ccc(nc1)N
Isomeric SMILES O=C(Nc1ccc(cc1)Br)NCc1ccc(nc1)N
InChI InChI=1S/C13H13BrN4O/c14-10-2-4-11(5-3-10)18-13(19)17-8-9-1-6-12(15)16-7-9/h1-7H,8H2,(H2,15,16)(H2,17,18,19)
InChI Key NNDXEGUWCFIHTD-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-((6-aminopyridin-3-yl)methyl)-3-(4-bromophenyl)urea
Database Links
GtoPdb PubChem SID 375973239
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