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Chemical structure of PU-H54

GC69777

PU-H54

Also known as 8-(2,4-dimethylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine

PU-H54 is a selective inhibitor of Grp94, which can be used for the study of breast cancer· The Hsp90 chaperone family includes Hsp90α, Hsp90β, Grp94 and Trap-1, which play important roles in malignant tumors

ChemicalCAS1454619-13-6MW337.44FormulaC18H19N5S
CAS number
1454619-13-6
Molecular weight
337.44
Formula
C18H19N5S
Solubility
DMSO ： 100 mg/mL (296·35 mM; Need ultrasonic)
InChIKey
GPYXPUQPGWULJH-UHFFFAOYSA-N
Catalogue number
GC69777
Brand
GLPBIO
Computed properties PubChem CID 136236968 · XLogP 3.8 · TPSA 93.4 Ų · H-bond donors 2
XLogP
3.8
TPSA
93.4 Ų
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
5
Heavy atoms
24

SMILES CC1=CC(=C(C=C1)SC2=NC3=C(N2)C(=N)N=CN3CCCC#C)C

Computed descriptors from PubChem (CID 136236968), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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