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Chemical structure of DS89002333

GC69015

DS89002333

Also known as N-[(S)-(3-chloro-4-fluorophenyl)-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methyl]-1-fluoro-7-methoxyisoquinoline-6-carboxamide

DS89002333 is an orally effective and potent inhibitor of PRKACA with an IC50 value of 0·3 nM· It exhibits good anti-tumor activity in a xenograft model derived from FL-HCC patients expressing the DNAJB1-PRKACA fusion gene· DS89002333 can be used for research on fibrolamellar hepatocellular carcinoma (FL-HCC)

ChemicalCAS2832159-79-0MW447.86FormulaC22H20ClF2N3O3
CAS number
2832159-79-0
Molecular weight
447.86
Formula
C22H20ClF2N3O3
Solubility
DMSO ： 100 mg/mL (223·28 mM; Need ultrasonic)
InChIKey
KALMTELCNYQBGB-MJWYBRSISA-N
Catalogue number
GC69015
Brand
GLPBIO
Computed properties PubChem CID 168008735 · XLogP 3.2 · TPSA 83.5 Ų · H-bond donors 3
XLogP
3.2
TPSA
83.5 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
5
Heavy atoms
31

SMILES COC1=C(C=C2C=CN=C(C2=C1)F)C(=O)N[C@H]([C@@H]3C[C@H](CN3)O)C4=CC(=C(C=C4)F)Cl

Computed descriptors from PubChem (CID 168008735), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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