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BOT-64

CAT: 0931-T8705-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T8705-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113760-29-5
Target
IκB/IKK
Related Pathways
NF-κB
Purity
0.9973
Bioactivity
BOT-64 is an IKK-2 inhibitor which targets the Ser177 and/or Ser181 residues in the kinase's activation loop domain.BOT-64 is a cell-permeable benzoxathiole compound
Smiles
CC1(C)Cc2oc(=Nc3ccccc3)sc2C(=O)C1
Molecular Formula
C15H15NO2S
Molecular Weight
273.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1,3-Benzoxathiol-4(5H)-one, 6,7-dihydro-6,6-dimethyl-2-(phenylimino)-
CAS Number113760-29-5
PubChem CID13925917
IUPAC Name6,6-dimethyl-2-phenylimino-5,7-dihydro-1,3-benzoxathiol-4-one
Molecular FormulaC15H15NO2S
Molecular Weight273.4
XLogP3.8
Topological Polar Surface Area64
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity459
SMILES
CC1(CC2=C(C(=O)C1)SC(=NC3=CC=CC=C3)O2)C
InChI
InChI=1S/C15H15NO2S/c1-15(2)8-11(17)13-12(9-15)18-14(19-13)16-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKey
XFSSJIQCIPSBHJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Benzoxathiol-4(5H)-one, 6,7-dihydro-6,6-dimethyl-2-(phenylimino)-
CAS: 113760-29-5
CID: 13925917
Formula: C15H15NO2S
MW: 273.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight273.4
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass273.08234989
Monoisotopic Mass273.08234989
Topological Polar Surface Area64 Ų
Heavy Atom Count19
Formal Charge0
Complexity459
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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