[125I]SB-236636   

GtoPdb Ligand ID: 2710

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 85.03
Molecular weight 510.07
XLogP 4.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOC(C(=O)O)Cc1ccc(c(c1)I)OCCN(c1nc2c(o1)cccc2)C
Isomeric SMILES CCO[C@H](C(=O)O)Cc1ccc(c(c1)[125I])OCCN(c1nc2c(o1)cccc2)C
InChI InChI=1S/C21H23IN2O5/c1-3-27-19(20(25)26)13-14-8-9-17(15(22)12-14)28-11-10-24(2)21-23-16-6-4-5-7-18(16)29-21/h4-9,12,19H,3,10-11,13H2,1-2H3,(H,25,26)/t19-/m0/s1/i22-2
InChI Key VMBRNDMISRCGGM-DYZOOXQFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-3-(4-{2-[(1,3-benzoxazol-2-yl)(methyl)amino]ethoxy}-3-(125I)iodophenyl)-2-ethoxypropanoic acid
Database Links
GtoPdb PubChem SID 135651116
PubChem CID 73755028
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