AF-906   

GtoPdb Ligand ID: 9538

Synonyms: compound 128 [PMID: 26686393] | Ro-51
Compound class: Synthetic organic
Comment: AF-906 is a potent and selective dual P2X3/P2X2/3 diaminopyrimidine antagonist [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 122.75
Molecular weight 474.08
XLogP 2.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC(Nc1ncc(c(n1)N)Oc1cc(I)c(cc1C(C)C)OC)CO
Isomeric SMILES OCC(Nc1ncc(c(n1)N)Oc1cc(I)c(cc1C(C)C)OC)CO
InChI InChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22)
InChI Key PAYROHWFGZADBR-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol
Synonyms
compound 128 [PMID: 26686393] | Ro-51
Database Links
BindingDB Ligand 50257829
ChEMBL Ligand CHEMBL494161
GtoPdb PubChem SID 336446924
PubChem CID 24883277
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Tocris
Ro 51
Cat. No. 4391