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PU-WS13

CAT: 1410-M11960-01Size: 1 EachDry Ice: NoHazardous: No
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Description
A potent and selective Grp94 inhibitor with Ic50 of 0.22 uM.
CAS Number
1454619-14-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
411.3519
Molecular Formula
C17H20Cl2N6S
Notes
Research use only, not for human use.
Receptor
HSP

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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