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Chemical structure of CI-1044 (PD-189659)

GC31786

CI-1044 (PD-189659)

Also known as N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-3-carboxamide

CI-1044 (PD-189659) is an orally active PDE4 inhibitor with IC50s of 0·29, 0·08, 0·56, 0·09 μM for PDE4A5, PDE4B2, PDE4C2 and PDE4D3, respectively

ChemicalCAS197894-84-1MW397.43FormulaC23H19N5O2
CAS number
197894-84-1
Molecular weight
397.43
Formula
C23H19N5O2
Solubility
DMSO ： 125 mg/mL (314·52 mM)
InChIKey
XGXOSJSGDNPEEF-NRFANRHFSA-N
Catalogue number
GC31786
Brand
GLPBIO
Computed properties PubChem CID 9843744 · XLogP 2 · TPSA 101 Ų · H-bond donors 2
XLogP
2
TPSA
101 Ų
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
3
Heavy atoms
30

SMILES C1CN2C(=O)[C@@H](N=C(C3=CC(=CC1=C32)N)C4=CC=CC=C4)NC(=O)C5=CN=CC=C5

Computed descriptors from PubChem (CID 9843744), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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