[125I]-BDZ2   

GtoPdb Ligand ID: 6667

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 73.8
Molecular weight 510.06
XLogP 4.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Ic1cccc(c1)NC(=O)NC1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2
Isomeric SMILES [125I]c1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2
InChI InChI=1S/C23H19IN4O2/c1-28-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)26-21(22(28)29)27-23(30)25-17-11-7-10-16(24)14-17/h2-14,21H,1H3,(H2,25,27,30)/t21-/m0/s1/i24-2
InChI Key VLKJKVMACAESPP-MRDSYVANSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-(3-iodanylphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
Database Links
ChEMBL Ligand CHEMBL515288
GtoPdb PubChem SID 178103279
PubChem CID 44572147
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