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S100A2-p53-IN-1

CAT: 0804-HY-145900Size: 1 EachDry Ice: NoHazardous: No
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Description
S100A2-p53-IN-1 (compound 51) is a S100A2-p53 interactions inhibitor. S100A2 is a Ca2+ binding protein with implications in cell signaling and is known to be upregulated in pancreatic cancer. S100A2-p53-IN-1 can inhibit the growth of the MiaPaCa-2 pancreatic cancer cell line (GI50 of 1.2-3.4 μM) [1].
CAS Number
2766609-08-7
UNSPSC
12352005
Target
MDM-2/p53
Type
Reference compound
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/s100a2-p53-in-1.html
Solubility
10 mM in DMSO
Smiles
O=S(NCCCNCC1COC2=C(O1)C=CC=C2)(C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=O
Molecular Formula
C20H20F6N2O4S
Molecular Weight
498.44
References & Citations
[1]Sun J, et, al. 3,5-Bis (trifluoromethyl) phenylsulfonamides, a novel pancreatic cancer active lead. Investigation of the terminal aromatic moiety. Bioorg Med Chem Lett. 2022 Apr 1;61:128591.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

S100A2-p53-IN-1
CAS Number2766609-08-7
PubChem CID163322329
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
Molecular FormulaC20H20F6N2O4S
Molecular Weight498.4
XLogP4.1
Topological Polar Surface Area85
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity706
SMILES
C1C(OC2=CC=CC=C2O1)CNCCCNS(=O)(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C20H20F6N2O4S/c21-19(22,23)13-8-14(20(24,25)26)10-16(9-13)33(29,30)28-7-3-6-27-11-15-12-31-17-4-1-2-5-18(17)32-15/h1-2,4-5,8-10,15,27-28H,3,6-7,11-12H2
InChIKey
JYSRREBPWYOTKR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S100A2-p53-IN-1
CAS: 2766609-08-7
CID: 163322329
Formula: C20H20F6N2O4S
MW: 498.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.4
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass498.10479727
Monoisotopic Mass498.10479727
Topological Polar Surface Area85 Ų
Heavy Atom Count33
Formal Charge0
Complexity706
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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