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Details

Stereochemistry ACHIRAL
Molecular Formula C27H34N6O4S
Molecular Weight 538.662
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of FEDRATINIB metabolite SAR-317981

SMILES

CC1=CN=C(NC2=CC=C(OCCN3CCCC3=O)C=C2)N=C1NC4=CC=CC(=C4)S(=O)(=O)NC(C)(C)C

InChI

InChIKey=XLQXEWCBQCBYLI-UHFFFAOYSA-N
InChI=1S/C27H34N6O4S/c1-19-18-28-26(30-20-10-12-22(13-11-20)37-16-15-33-14-6-9-24(33)34)31-25(19)29-21-7-5-8-23(17-21)38(35,36)32-27(2,3)4/h5,7-8,10-13,17-18,32H,6,9,14-16H2,1-4H3,(H2,28,29,30,31)

HIDE SMILES / InChI

Molecular Formula C27H34N6O4S
Molecular Weight 538.662
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:22:23 GMT 2023
Edited
by admin
on Sat Dec 16 19:22:23 GMT 2023
Record UNII
HXM94Z3QTY
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
FEDRATINIB metabolite SAR-317981
Common Name English
SAR-317981
Code English
Benzenesulfonamide, N-(1,1-dimethylethyl)-3-[[5-methyl-2-[[4-[2-(2-oxo-1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]-
Systematic Name English
N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(2-oxo-1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide
Systematic Name English
SAR317981
Code English
Code System Code Type Description
PUBCHEM
53418108
Created by admin on Sat Dec 16 19:22:23 GMT 2023 , Edited by admin on Sat Dec 16 19:22:23 GMT 2023
PRIMARY
EPA CompTox
DTXSID90697387
Created by admin on Sat Dec 16 19:22:23 GMT 2023 , Edited by admin on Sat Dec 16 19:22:23 GMT 2023
PRIMARY
FDA UNII
HXM94Z3QTY
Created by admin on Sat Dec 16 19:22:23 GMT 2023 , Edited by admin on Sat Dec 16 19:22:23 GMT 2023
PRIMARY
CAS
1245642-94-7
Created by admin on Sat Dec 16 19:22:23 GMT 2023 , Edited by admin on Sat Dec 16 19:22:23 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE LESS ACTIVE
2 fold less active than parent. accounting for ~ 9% of the radioactivity AUC.
MAJOR
PLASMA