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GSK598809 hydrochloride

CAT: 1410-M16254Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M16254Size:1 Each
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Description
GSK598809 hydrochloride is a potent, selective, CNS penetrant and orally bioavailable dopamine D3 receptor antagonist with pKi of 8.9; displays >100-fold selectivity over D2 and H1 receptors.
CAS Number
863680-44-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
517.972
Molecular Formula
C22H24ClF4N5OS
Notes
Research use only, not for human use.
Receptor
Dopamine Receptor

Chemical Information

5-(5-((3-(1-(2-Fluoro-4-(trifluoromethyl)phenyl)-3-azabicyclo[3.1.0]hexan-3-yl)propyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)-4-methyloxazole hydrochloride
CAS Number863680-44-8
PubChem CID44627243
IUPAC Name5-[5-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride
Molecular FormulaC22H24ClF4N5OS
Molecular Weight518.0
Topological Polar Surface Area85.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity704
SMILES
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CC4CC4(C3)C5=C(C=C(C=C5)C(F)(F)F)F.Cl
InChI
InChI=1S/C22H23F4N5OS.ClH/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26;/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3;1H
InChIKey
XHSASHVDEMJIMD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(5-((3-(1-(2-Fluoro-4-(trifluoromethyl)phenyl)-3-azabicyclo[3.1.0]hexan-3-yl)propyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)-4-methyloxazole hydrochloride
CAS: 863680-44-8
CID: 44627243
Formula: C22H24ClF4N5OS
MW: 518.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass517.1326219
Monoisotopic Mass517.1326219
Topological Polar Surface Area85.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity704
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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