GSK4112   Click here for help

GtoPdb Ligand ID: 2903

Synonyms: GSK-4112 | SR6452
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 100.92
Molecular weight 396.09
XLogP 4.06
No. Lipinski's rules broken 0
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Canonical SMILES O=C(OC(C)(C)C)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
Isomeric SMILES O=C(OC(C)(C)C)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
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
1. Grant D, Yin L, Collins JL, Parks DJ, Orband-Miller LA, Wisely GB, Joshi S, Lazar MA, Willson TM, Zuercher WJ. (2010)
GSK4112, a small molecule chemical probe for the cell biology of the nuclear heme receptor Rev-erbα.
ACS Chem Biol, 5 (10): 925-32. [PMID:20677822]
2. Kojetin D, Wang Y, Kamenecka TM, Burris TP. (2011)
Identification of SR8278, a synthetic antagonist of the nuclear heme receptor REV-ERB.
ACS Chem Biol, 6 (2): 131-4. [PMID:21043485]