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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H23F4N5OS
Molecular Weight 481.5114
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GSK-598809

SMILES

Cc1c(-c2nnc(n2C)SCCCN3C[C@]4([H])C[C@@]4(C3)c5ccc(cc5F)C(F)(F)F)ocn1

InChI

InChIKey=ZKRWPAYTJMRKLJ-BTYIYWSLSA-N
InChI=1S/C22H23F4N5OS/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/t15-,21-/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H23F4N5OS
Molecular Weight 481.5114
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jun 25 22:45:11 UTC 2021
Edited
by admin
on Fri Jun 25 22:45:11 UTC 2021
Record UNII
Y5OZ63HC3V
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
GSK-598809
Code English
5-(5-((3-((1S,5R)-1-(2-FLUORO-4-(TRIFLUOROMETHYL)PHENYL)-5-METHYL-3-AZABICYCLO(3.1.0)HEXAN-3-YL)PROPYL)THIO)-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)-4-METHYLOXAZOLE
Systematic Name English
(1S,5R)-1-(2-FLUORO-4-(TRIFLUOROMETHYL)PHENYL)-3-(3-((4-METHYL-5-(4-METHYL-1,3-OXAZOL-5-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)PROPYL)-3-AZABICYCLO(3.1.0)HEXANE
Common Name English
Code System Code Type Description
CAS
863680-45-9
Created by admin on Fri Jun 25 22:45:11 UTC 2021 , Edited by admin on Fri Jun 25 22:45:11 UTC 2021
NON-SPECIFIC STEREOCHEMISTRY
EPA CompTox
1310803-30-5
Created by admin on Fri Jun 25 22:45:11 UTC 2021 , Edited by admin on Fri Jun 25 22:45:11 UTC 2021
PRIMARY
PUBCHEM
11784937
Created by admin on Fri Jun 25 22:45:11 UTC 2021 , Edited by admin on Fri Jun 25 22:45:11 UTC 2021
PRIMARY
FDA UNII
Y5OZ63HC3V
Created by admin on Fri Jun 25 22:45:11 UTC 2021 , Edited by admin on Fri Jun 25 22:45:11 UTC 2021
PRIMARY
CAS
1310803-30-5
Created by admin on Fri Jun 25 22:45:11 UTC 2021 , Edited by admin on Fri Jun 25 22:45:11 UTC 2021
SUPERSEDED
CAS
863680-46-0
Created by admin on Fri Jun 25 22:45:11 UTC 2021 , Edited by admin on Fri Jun 25 22:45:11 UTC 2021
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
TARGET -> INHIBITOR
SALT/SOLVATE -> PARENT
Related Record Type Details
ACTIVE MOIETY