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CAY10721

CAT: 0931-T35821-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T35821-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
848688-62-0
Target
Others, Sirtuin
Related Pathways
Others, Chromatin/Epigenetic, DNA Damage/DNA Repair
Bioactivity
CAY10721 is an inhibitor of sirtuin 3 (SIRT3), a class III HDAC (39% SIRT3 inhibition at 200 μM) . Upregulation of SIRT3 transcription is associated with oral squamous cell carcinoma (OSCC) and breast cancer with lymph node involvement, while SIRT3 down-regulation inhibits the growth of OSCC cells and sensitizes them to radiation and chemotherapy.
Smiles
OC1=CC(NC(=O)CSC2=NC=NC3=C2OC2=C3C=CC=C2)=CC=C1
Molecular Formula
C18H13N3O3S
Molecular Weight
351.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(3-hydroxyphenyl)acetamide
CAS Number848688-62-0
PubChem CID4539515
IUPAC Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(3-hydroxyphenyl)acetamide
Molecular FormulaC18H13N3O3S
Molecular Weight351.4
XLogP3.4
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity480
SMILES
C1=CC=C2C(=C1)C3=C(O2)C(=NC=N3)SCC(=O)NC4=CC(=CC=C4)O
InChI
InChI=1S/C18H13N3O3S/c22-12-5-3-4-11(8-12)21-15(23)9-25-18-17-16(19-10-20-18)13-6-1-2-7-14(13)24-17/h1-8,10,22H,9H2,(H,21,23)
InChIKey
ZXXJUSSVHKICFE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(3-hydroxyphenyl)acetamide
CAS: 848688-62-0
CID: 4539515
Formula: C18H13N3O3S
MW: 351.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight351.4
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass351.06776246
Monoisotopic Mass351.06776246
Topological Polar Surface Area114 Ų
Heavy Atom Count25
Formal Charge0
Complexity480
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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CatalogName
MBS5797099CAY10721

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