GSK-4112

GSK-4112
Identifiers
	IUPAC name tert-butyl 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetate;
CAS Number	1216744-19-2;
PubChem CID	50905018;
ChemSpider	24606038;
ChEMBL	ChEMBL1961795;
CompTox Dashboard (EPA)	DTXSID701336675 ;
Chemical and physical data
Formula	C18H21ClN2O4S
Molar mass	396.89 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES CC(C)(C)OC(=O)CN(CC1=CC=C(C=C1)Cl)CC2=CC=C(S2)[N+](=O)[O-];
	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; Key:WYSLOKHVFKLWOU-UHFFFAOYSA-N;

GSK-4112 is an experimental drug that was developed by GlaxoSmithKline as an agonist of Rev-ErbAα.^[1] It is used for studying regulation of the circadian rhythm and its influence on diverse processes such as adipogenesis,^[2]^[3] regulation of bone density,^[4] and inflammation.^[5]^[6]^[7]^[8]

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Identifiers

IUPAC name tert-butyl 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetate
CAS Number	1216744-19-2
PubChem CID	50905018
ChemSpider	24606038
ChEMBL	ChEMBL1961795
CompTox Dashboard (EPA)	DTXSID701336675
Chemical and physical data
Formula	C₁₈H₂₁ClN₂O₄S
Molar mass	396.89 g·mol⁻¹
3D model (JSmol)	Interactive image
SMILES CC(C)(C)OC(=O)CN(CC1=CC=C(C=C1)Cl)CC2=CC=C(S2)[N+](=O)[O-]
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 Key:WYSLOKHVFKLWOU-UHFFFAOYSA-N