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Chemical structure of E7449

GC18172

E7449

Also known as 11-(1,3-dihydroisoindol-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one

E7449 is an inhibitor of poly(ADP-ribose) polymerase 1 (PARP1) and PARP2 (IC50s = 1 and 1·2 nM, respectively) as well as tankyrase (TNKS) 1/2 (IC50s = 50-100 nM)

ChemicalCAS1140964-99-3MW317.3FormulaC18H15N5O
CAS number
1140964-99-3
Molecular weight
317.3
Formula
C18H15N5O
Solubility
DMSO ： 6·4 mg/mL (20·17 mM)
InChIKey
JLFSBHQQXIAQEC-UHFFFAOYSA-N
Catalogue number
GC18172
Brand
GLPBIO
Computed properties PubChem CID 135565981 · XLogP 1.1 · TPSA 69.1 Ų · H-bond donors 2
XLogP
1.1
TPSA
69.1 Ų
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
24

SMILES C1C2=CC=CC=C2CN1CC3=NC4=NNC(=O)C5=C4C(=CC=C5)N3

Computed descriptors from PubChem (CID 135565981), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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