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SIRT1-IN-4

CAT: 0931-T204722-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T204722-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
445405-18-5
Target
Sirtuin
Related Pathways
DNA Damage/DNA Repair, Chromatin/Epigenetic
Bioactivity
SIRT1-IN-4 (Compound 8c) is an inhibitor of SIRT1, with an IC50 value of 10.04 μM. It is applicable for cancer research.
Smiles
O=C(O)C1=CC=CC(=C1)COC2=CC=C(C=C2)C=C3C(=O)OC(OC3=O)C=4C=CC=CC4
Molecular Formula
C25H18O7
Molecular Weight
430.406
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-({4-[(4,6-Dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]phenoxy}methyl)benzoic acid
CAS Number445405-18-5
PubChem CID1207442
IUPAC Name3-[[4-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
Molecular FormulaC25H18O7
Molecular Weight430.4
XLogP4.7
Topological Polar Surface Area99.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity696
SMILES
C1=CC=C(C=C1)C2OC(=O)C(=CC3=CC=C(C=C3)OCC4=CC(=CC=C4)C(=O)O)C(=O)O2
InChI
InChI=1S/C25H18O7/c26-22(27)19-8-4-5-17(13-19)15-30-20-11-9-16(10-12-20)14-21-23(28)31-25(32-24(21)29)18-6-2-1-3-7-18/h1-14,25H,15H2,(H,26,27)
InChIKey
DVGGUAWOXMXGAY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-({4-[(4,6-Dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]phenoxy}methyl)benzoic acid
CAS: 445405-18-5
CID: 1207442
Formula: C25H18O7
MW: 430.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.4
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass430.10525291
Monoisotopic Mass430.10525291
Topological Polar Surface Area99.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity696
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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