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Chemical structure of Inupadenant

GC63022

Inupadenant

Also known as 7-amino-10-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

Inupadenant is an orally active, highly selective A2A receptor antagonist· Inupadenant is not brain-penetrant· Inupadenant has potent anti-tumor activity

ChemicalCAS2246607-08-7MW604.65FormulaC25H26F2N8O4S2
CAS number
2246607-08-7
Molecular weight
604.65
Formula
C25H26F2N8O4S2
InChIKey
QYCCLUSYHJXDEX-RWYGWLOXSA-N
Catalogue number
GC63022
Brand
GLPBIO
Computed properties PubChem CID 135346794 · XLogP 1.7 · TPSA 180 Ų · H-bond donors 1
XLogP
1.7
TPSA
180 Ų
H-bond donors
1
H-bond acceptors
14
Rotatable bonds
9
Heavy atoms
41

SMILES C[S@](=O)CCOC1=C(C=C(C(=C1)N2CCN(CC2)CCN3C4=C(C5=NC(=NN5C(=N4)N)C6=CC=CO6)SC3=O)F)F

Computed descriptors from PubChem (CID 135346794), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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