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GSK4112

CAS No.:
1216744-19-2
Catalog Number:
AG009CI5
Molecular Formula:
C18H21ClN2O4S
Molecular Weight:
396.8883
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%
1 week
United States
$126
- +
10mg
98%
1 week
United States
$182
- +
25mg
≥98%
1 week
United States
$382
- +
50mg
98%
1 week
United States
$557
- +
100mg
98%
1 week
United States
$960
- +
Product Description
Catalog Number:
AG009CI5
Chemical Name:
GSK4112
CAS Number:
1216744-19-2
Molecular Formula:
C18H21ClN2O4S
Molecular Weight:
396.8883
MDL Number:
MFCD12027224
IUPAC Name:
tert-butyl 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetate
InChI:
InChI=1S/C18H21ClN2O4S/c1-18(2,3)25-17(22)12-20(10-13-4-6-14(19)7-5-13)11-15-8-9-16(26-15)21(23)24/h4-9H,10-12H2,1-3H3
InChI Key:
WYSLOKHVFKLWOU-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
Properties
Complexity:
487  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.091g/mol
Formal Charge:
0
Heavy Atom Count:
26  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
396.886g/mol
Monoisotopic Mass:
396.091g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7  
Literature
Title Journal
Identification of potent Yes1 kinase inhibitors using a library screening approach. Bioorganic & medicinal chemistry letters 20130801
Synthesis and SAR of tetrahydroisoquinolines as Rev-erbα agonists. Bioorganic & medicinal chemistry letters 20120601
Regulation of circadian behaviour and metabolism by synthetic REV-ERB agonists. Nature 20120503
Rev-erbα regulates circadian rhythms and StAR expression in rat granulosa cells as identified by the agonist GSK4112. Biochemical and biophysical research communications 20120406
Identification of SR8278, a synthetic antagonist of the nuclear heme receptor REV-ERB. ACS chemical biology 20110218
GSK4112, a small molecule chemical probe for the cell biology of the nuclear heme receptor Rev-erbα. ACS chemical biology 20101015
Properties