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MC3138

CAT: 0931-T88662-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T88662-07Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1844889-12-8
Target
Sirtuin
Related Pathways
Chromatin/Epigenetic, DNA Damage/DNA Repair
Purity
0.9957
Bioactivity
MC3138 is a selective SIRT5 activator showing antitumor effects in PDAC cells.
Smiles
O=C(OCC)C1=CN(C=C(C(=O)OCC)C1C=2C=CC=C(OC)C2)C(=O)C=3C=CC=CC3
Molecular Formula
C25H25NO6
Molecular Weight
435.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 155524917
CAS Number1844889-12-8
PubChem CID155524917
IUPAC Namediethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
Molecular FormulaC25H25NO6
Molecular Weight435.5
XLogP3.5
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity716
SMILES
CCOC(=O)C1=CN(C=C(C1C2=CC(=CC=C2)OC)C(=O)OCC)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C25H25NO6/c1-4-31-24(28)20-15-26(23(27)17-10-7-6-8-11-17)16-21(25(29)32-5-2)22(20)18-12-9-13-19(14-18)30-3/h6-16,22H,4-5H2,1-3H3
InChIKey
WDDDSHYKJNGLJR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 155524917
CAS: 1844889-12-8
CID: 155524917
Formula: C25H25NO6
MW: 435.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.5
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass435.16818752
Monoisotopic Mass435.16818752
Topological Polar Surface Area82.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity716
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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