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KUNG94

CAT: 1410-M13400-01Size: 1 EachDry Ice: NoHazardous: No
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Description
A potent, selective Grp94 inhibitor with IC50 of 8 nM; displays 10-fold selecticity over Hsp90α.
CAS Number
2134571-29-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
363.388
Molecular Formula
C22H18FNO3
Notes
Research use only, not for human use.
Receptor
HSP

Chemical Information

(5-(4-Fluorobenzyl)-2,4-dihydroxyphenyl)(isoindolin-2-yl)methanone
CAS Number2134571-29-0
PubChem CID135397692
IUPAC Name1,3-dihydroisoindol-2-yl-[5-[(4-fluorophenyl)methyl]-2,4-dihydroxyphenyl]methanone
Molecular FormulaC22H18FNO3
Molecular Weight363.4
XLogP4.3
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity508
SMILES
C1C2=CC=CC=C2CN1C(=O)C3=C(C=C(C(=C3)CC4=CC=C(C=C4)F)O)O
InChI
InChI=1S/C22H18FNO3/c23-18-7-5-14(6-8-18)9-17-10-19(21(26)11-20(17)25)22(27)24-12-15-3-1-2-4-16(15)13-24/h1-8,10-11,25-26H,9,12-13H2
InChIKey
SDHXQALTNKXTMI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (5-(4-Fluorobenzyl)-2,4-dihydroxyphenyl)(isoindolin-2-yl)methanone
CAS: 2134571-29-0
CID: 135397692
Formula: C22H18FNO3
MW: 363.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight363.4
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass363.12707160
Monoisotopic Mass363.12707160
Topological Polar Surface Area60.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity508
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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