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SIRT6-IN-3

CAT: 0931-T79689-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T79689-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3023471-40-8
Target
Sirtuin
Related Pathways
DNA Damage/DNA Repair, Chromatin/Epigenetic
Bioactivity
SIRT6-IN-3 (compound 8a), a selective SIRT6 inhibitor (IC50 = 7.49 μM), impedes the proliferation of pancreatic ductal adenocarcinoma (PDAC) cells and prompts apoptosis. It enhances the responsiveness of cancer cells to gemcitabine by obstructing the DNA damage repair pathway, thus serving as a valuable tool in pancreatic cancer research [1].
Smiles
[Br-].Cl.BrC=1C=C(NC1Br)C2=NC=CC3=C2N=CN3CCCCCCSC(N(C)C)=[N+](C)C
Molecular Formula
C21H30Br3ClN6S
Molecular Weight
673.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Sirt6-IN-3
CAS Number3023471-40-8
PubChem CID168510470
IUPAC Name[6-[4-(4,5-dibromo-1H-pyrrol-2-yl)imidazo[4,5-c]pyridin-1-yl]hexylsulfanyl-(dimethylamino)methylidene]-dimethylazanium;bromide;hydrochloride
Molecular FormulaC21H30Br3ClN6S
Molecular Weight673.7
Topological Polar Surface Area78.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count32
Formal Charge0
Complexity561
SMILES
CN(C)C(=[N+](C)C)SCCCCCCN1C=NC2=C1C=CN=C2C3=CC(=C(N3)Br)Br.Cl.[Br-]
InChI
InChI=1S/C21H29Br2N6S.BrH.ClH/c1-27(2)21(28(3)4)30-12-8-6-5-7-11-29-14-25-19-17(29)9-10-24-18(19)16-13-15(22)20(23)26-16;;/h9-10,13-14,26H,5-8,11-12H2,1-4H3;2*1H/q+1;;/p-1
InChIKey
JGXUMUHLFCAFIT-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Sirt6-IN-3
CAS: 3023471-40-8
CID: 168510470
Formula: C21H30Br3ClN6S
MW: 673.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight673.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass671.94708
Monoisotopic Mass669.94913
Topological Polar Surface Area78.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity561
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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