[125I]ZM-241385   

GtoPdb Ligand ID: 430

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 127.39
Molecular weight 463.03
XLogP 2.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Oc1ccc(cc1I)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1
Isomeric SMILES Oc1ccc(cc1[125I])CCNc1nc(N)n2c(n1)nc(n2)c1ccco1
InChI InChI=1S/C16H14IN7O2/c17-10-8-9(3-4-11(10)25)5-6-19-15-21-14(18)24-16(22-15)20-13(23-24)12-2-1-7-26-12/h1-4,7-8,25H,5-6H2,(H3,18,19,20,21,22,23)/i17-2
InChI Key RVECQPQWOUQTSZ-QZIRHQCUSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)-2-(125I)iodophenol
Database Links
GtoPdb PubChem SID 135651119
PubChem CID 73754992
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