A425619   Click here for help

GtoPdb Ligand ID: 4117

Synonyms: A 425619 | A-425619
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 6
Topological polar surface area 54.02
Molecular weight 345.11
XLogP 3.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cccc2c1ccnc2)NCc1ccc(cc1)C(F)(F)F
Isomeric SMILES O=C(Nc1cccc2c1ccnc2)NCc1ccc(cc1)C(F)(F)F
InChI InChI=1S/C18H14F3N3O/c19-18(20,21)14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
InChI Key SJGVXVZUSQLLJB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(isoquinolin-5-yl)-1-{[4-(trifluoromethyl)phenyl]methyl}urea
Synonyms Click here for help
A 425619 | A-425619
Database Links Click here for help
CAS Registry No. 581809-67-8 (source: Scifinder)
ChEMBL Ligand CHEMBL104028
GtoPdb PubChem SID 178100939
PubChem CID 8068410
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Tocris
A 425619
Cat. No. 5781