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PU-WS13

CAT: 0804-HY-18680-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-18680-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PU-WS13 is a selective Grp94 inhibitor, with an EC50 of 0.22 μM.
CAS Number
1454619-14-7
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
HSP
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/PU-WS13.html
Concentration
10mM
Purity
99.88
Solubility
DMSO : ≥ 40 mg/mL
Smiles
CC(NCCCN1C(SC2=CC(Cl)=CC(Cl)=C2)=NC3=C(N)N=CN=C13)C
Molecular Formula
C17H20Cl2N6S
Molecular Weight
411.35
Precautions
H302, H315, H319, H335
References & Citations
[1]Patel PD, et al. Paralog-selective Hsp90 inhibitors define tumor-specific regulation of HER2. Nat Chem Biol. 2013 Nov;9 (11) :677-684.
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
HSP90

Chemical Information

8-((3,5-dichlorophenyl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine

a Grp94 protein inhibitor; structure in first source

CAS Number1454619-14-7
PubChem CID71660551
IUPAC Name8-(3,5-dichlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
Molecular FormulaC17H20Cl2N6S
Molecular Weight411.4
XLogP4
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity435
SMILES
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=CC(=CC(=C3)Cl)Cl)N
InChI
InChI=1S/C17H20Cl2N6S/c1-10(2)21-4-3-5-25-16-14(15(20)22-9-23-16)24-17(25)26-13-7-11(18)6-12(19)8-13/h6-10,21H,3-5H2,1-2H3,(H2,20,22,23)
InChIKey
JYSLFQTWNRYWJT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-((3,5-dichlorophenyl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine
CAS: 1454619-14-7
CID: 71660551
Formula: C17H20Cl2N6S
MW: 411.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass410.0847212
Monoisotopic Mass410.0847212
Topological Polar Surface Area107 Ų
Heavy Atom Count26
Formal Charge0
Complexity435
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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