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IT-603

CAT: 1410-M13900-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M13900-01Size:5 mg
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Description
A small molecule inhibitor of the NF-κB family member c-Rel with IC50 of 3 uM in EMSA assays.
CAS Number
292168-90-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
329.168
Molecular Formula
C11H9BrN2O3S
Notes
Research use only, not for human use.
Receptor
NF-κB

Chemical Information

5-(5-Bromo-2-hydroxy-3-methoxybenzylidene)-2-thioxoimidazolidin-4-one
CAS Number292168-90-2
PubChem CID840180
IUPAC Name(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.17
XLogP2
Topological Polar Surface Area103
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity402
SMILES
COC1=CC(=CC(=C1O)/C=C/2\C(=O)NC(=S)N2)Br
InChI
InChI=1S/C11H9BrN2O3S/c1-17-8-4-6(12)2-5(9(8)15)3-7-10(16)14-11(18)13-7/h2-4,15H,1H3,(H2,13,14,16,18)/b7-3+
InChIKey
PYLYAEDUIKQBOT-XVNBXDOJSA-N
Chemical Structure
2D Structure
2D structure of 5-(5-Bromo-2-hydroxy-3-methoxybenzylidene)-2-thioxoimidazolidin-4-one
CAS: 292168-90-2
CID: 840180
Formula: C11H9BrN2O3S
MW: 329.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight329.17
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass327.95173
Monoisotopic Mass327.95173
Topological Polar Surface Area103 Ų
Heavy Atom Count18
Formal Charge0
Complexity402
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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