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SG3-179

CAT: 0013-GTR19209895-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209895-01Size:25 mg
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Description
SG3-179 is a potent and selective small molecule inhibitor of the BET family of bromodomain proteins. It is a valuable chemical probe for epigenetic research, used in both in vitro biochemical assays and in vivo studies to investigate the role of BET proteins in oncology, immunology, and inflammatory diseases.
CAS Number
1877286-78-6
Field of Research
Cardiovascular Research, Epigenetics & Chromatin, Signal Transduction, Stem Cell & Developmental Biology
Smiles
N (S (C (C) (C) C) (=O) =O) C1=CC (NC2=NC (NC3=CC (F) =C (C (NC4CCN (C) CC4) =O) C=C3) =NC=C2C) =CC=C1Cl
Molecular Formula
C28H35ClFN7O3S
Molecular Weight
604.14
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[[4-[[3-(~{tert}-Butylsulfonylamino)-4-Chloranyl-Phenyl]amino]-5-Methyl-Pyrimidin-2-Yl]amino]-2-Fluoranyl-~{n}-(1-Methylpiperidin-4-Yl)benzamide
CAS Number1877286-78-6
PubChem CID118889467
IUPAC Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
Molecular FormulaC28H35ClFN7O3S
Molecular Weight604.1
XLogP4.9
Topological Polar Surface Area137
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity973
SMILES
CC1=CN=C(N=C1NC2=CC(=C(C=C2)Cl)NS(=O)(=O)C(C)(C)C)NC3=CC(=C(C=C3)C(=O)NC4CCN(CC4)C)F
InChI
InChI=1S/C28H35ClFN7O3S/c1-17-16-31-27(34-19-6-8-21(23(30)14-19)26(38)33-18-10-12-37(5)13-11-18)35-25(17)32-20-7-9-22(29)24(15-20)36-41(39,40)28(2,3)4/h6-9,14-16,18,36H,10-13H2,1-5H3,(H,33,38)(H2,31,32,34,35)
InChIKey
RBZRCEPYYVFROZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[4-[[3-(~{tert}-Butylsulfonylamino)-4-Chloranyl-Phenyl]amino]-5-Methyl-Pyrimidin-2-Yl]amino]-2-Fluoranyl-~{n}-(1-Methylpiperidin-4-Yl)benzamide
CAS: 1877286-78-6
CID: 118889467
Formula: C28H35ClFN7O3S
MW: 604.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.1
XLogP34.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass603.2194650
Monoisotopic Mass603.2194650
Topological Polar Surface Area137 Ų
Heavy Atom Count41
Formal Charge0
Complexity973
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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