GSK1331258   Click here for help

GtoPdb Ligand ID: 6252

Synonyms: GSK 1331258 | GSK-1331258
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 0
Rotatable bonds 4
Topological polar surface area 37.19
Molecular weight 409.13
XLogP 4.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cc(cnc1N1CCN(CC1)Cc1nc2c(n1C)cccc2)C(F)(F)F
Isomeric SMILES Clc1cc(cnc1N1CCN(CC1)Cc1nc2c(n1C)cccc2)C(F)(F)F
InChI InChI=1S/C19H19ClF3N5/c1-26-16-5-3-2-4-15(16)25-17(26)12-27-6-8-28(9-7-27)18-14(20)10-13(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3
InChI Key BQOUGDGGUWVLTD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-({4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}methyl)-1-methyl-1H-1,3-benzodiazole
Synonyms Click here for help
GSK 1331258 | GSK-1331258
Database Links Click here for help
CAS Registry No. 1207197-68-9 (source: Scifinder)
ChEMBL Ligand CHEMBL605836
GtoPdb PubChem SID 178102872
PubChem CID 46190877
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