[3H]A778317   Click here for help

GtoPdb Ligand ID: 4076

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 54.02
Molecular weight 359.2
XLogP 4.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cccc2c1ccnc2)NC1CCc2c1ccc(c2)C(C)(C)C
Isomeric SMILES O=C(Nc1c([3H])cc(c2c1ccnc2)[3H])N[C@@H]1CCc2c1ccc(c2)C(C)(C)C
InChI InChI=1S/C23H25N3O/c1-23(2,3)17-8-9-18-15(13-17)7-10-21(18)26-22(27)25-20-6-4-5-16-14-24-12-11-19(16)20/h4-6,8-9,11-14,21H,7,10H2,1-3H3,(H2,25,26,27)/t21-/m1/s1/i5T,6T
InChI Key VPSCJCQPUGKRNC-ZVVBTKFUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-(6,8-ditritioisoquinolin-5-yl)urea
Database Links Click here for help
ChEMBL Ligand CHEMBL1628599
GtoPdb PubChem SID 178100899
PubChem CID 53321936
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