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Chemical structure of Itacnosertib (hydrocholide)

GC72815

Itacnosertib (hydrocholide)

Also known as 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine;hydrochloride

Itacnosertib drocholide is an inhibitor of JAK2, ACVR1 (ALK2) and ALK5

ChemicalCAS2409543-84-4MW505.01FormulaC26H29ClN8O
CAS number
2409543-84-4
Molecular weight
505.01
Formula
C26H29ClN8O
Solubility
DMSO ： 5·56 mg/mL (11·01 mM; ultrasonic and warming and heat to 60°C)
InChIKey
ABZRWCMUFGOVSR-UHFFFAOYSA-N
Catalogue number
GC72815
Brand
GLPBIO
Computed properties PubChem CID 170453359 · TPSA 91.3 Ų · H-bond donors 3 · H-bond acceptors 9
TPSA
91.3 Ų
H-bond donors
3
H-bond acceptors
9
Rotatable bonds
7
Heavy atoms
36

SMILES CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)NC4=C(N=CC=C4)C5=CC=CC=N5)OC.Cl

Computed descriptors from PubChem (CID 170453359), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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