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HDAC-IN-55

CAT: 0804-HY-153607-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-153607-01Size:5 mg
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Description
HDAC-IN-55 (8j) is a small molecular compound that can increase the expression of E-cadherin and inhibit the proliferation of cancer cells[1].
CAS Number
1268674-16-3
UNSPSC
12352005
Target
Cadherin
Type
Reference compound
Related Pathways
Cytoskeleton
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/hdac-in-55.html
Concentration
10mM
Purity
98.40
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=NOC(C2=CC=CO2)=C1)NCCCCC3=CC=NC=C3
Molecular Formula
C17H17N3O3
Molecular Weight
311.34
References & Citations
[1]Sydney L Stoops, et al. Identification and optimization of small molecules that restore E-cadherin expression and reduce invasion in colorectal carcinoma cells. ACS Chem Biol. 2011 May 20;6 (5) :452-65.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hdac-IN-55
CAS Number1268674-16-3
PubChem CID53491397
IUPAC Name5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide
Molecular FormulaC17H17N3O3
Molecular Weight311.33
XLogP2.3
Topological Polar Surface Area81.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count23
Formal Charge0
Complexity374
SMILES
C1=COC(=C1)C2=CC(=NO2)C(=O)NCCCCC3=CC=NC=C3
InChI
InChI=1S/C17H17N3O3/c21-17(14-12-16(23-20-14)15-5-3-11-22-15)19-8-2-1-4-13-6-9-18-10-7-13/h3,5-7,9-12H,1-2,4,8H2,(H,19,21)
InChIKey
HHXZAPLRXAUTOZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hdac-IN-55
CAS: 1268674-16-3
CID: 53491397
Formula: C17H17N3O3
MW: 311.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight311.33
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass311.12699141
Monoisotopic Mass311.12699141
Topological Polar Surface Area81.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity374
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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