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Chemical structure of Zelavespib hydrochloride

GC72822

Zelavespib hydrochloride

Also known as 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine;hydrochloride

Zelavespib (PU-H71) drochloride is a potent Hsp90 inhibitor, with an IC50 of 51 nM in MDA-MB-468 cells

ChemicalCAS2095432-24-7MW548.83FormulaC18H22ClIN6O2S
CAS number
2095432-24-7
Molecular weight
548.83
Formula
C18H22ClIN6O2S
Solubility
H2O : 15·38 mg/mL (28·02 mM; Need ultrasonic)
InChIKey
HUAKDRZHOBLKGD-UHFFFAOYSA-N
Catalogue number
GC72822
Brand
GLPBIO
Computed properties PubChem CID 54613037 · TPSA 125 Ų · H-bond donors 3 · H-bond acceptors 8
TPSA
125 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
7
Heavy atoms
29

SMILES CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N.Cl

Computed descriptors from PubChem (CID 54613037), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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