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MDL-800

CAT: 0804-HY-119376-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-119376-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MDL-800 is an allosteric and selective SIRT6 activator. MDL-800 increases SIRT6 deacetylation activity with an EC50 of 10.3 µM[1].
CAS Number
2275619-53-7
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Sirtuin
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Purity
99.11
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
ClC1=CC(S(NC2=CC=C(S(NC3=CC(Br)=C(F)C=C3C)(=O)=O)C(C(OC)=O)=C2)(=O)=O)=CC(Cl)=C1
Molecular Formula
C21H16BrCl2FN2O6S2
Molecular Weight
626.30
Precautions
H302, H315, H319, H335
References & Citations
[1]Huang Z, et al. Identification of a cellularly active SIRT6 allosteric activator. Nat Chem Biol. 2018 Dec;14 (12) :1118-1126.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
SIRT6

Chemical Information

Mdl-800

SIRT6 activator

CAS Number2275619-53-7
PubChem CID134717374
IUPAC Namemethyl 2-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]-5-[(3,5-dichlorophenyl)sulfonylamino]benzoate
Molecular FormulaC21H16BrCl2FN2O6S2
Molecular Weight626.3
XLogP5.2
Topological Polar Surface Area135
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity954
SMILES
CC1=CC(=C(C=C1NS(=O)(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CC(=CC(=C3)Cl)Cl)C(=O)OC)Br)F
InChI
InChI=1S/C21H16BrCl2FN2O6S2/c1-11-5-18(25)17(22)10-19(11)27-35(31,32)20-4-3-14(9-16(20)21(28)33-2)26-34(29,30)15-7-12(23)6-13(24)8-15/h3-10,26-27H,1-2H3
InChIKey
FKFQBYBODAKGOA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mdl-800
CAS: 2275619-53-7
CID: 134717374
Formula: C21H16BrCl2FN2O6S2
MW: 626.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight626.3
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass623.89942
Monoisotopic Mass623.89942
Topological Polar Surface Area135 Ų
Heavy Atom Count35
Formal Charge0
Complexity954
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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