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Chemical structure of Afizagabar

GC62829

Afizagabar

Also known as 5-(4-fluoro-1-benzothiophen-2-yl)-8-methyl-1,9-dihydro-[1,3]oxazolo[4,5-h][2,3]benzodiazepin-2-one

Afizagabar (S44819) is a first-in-class, competitive, and selective antagonist at the GABA-binding site of the α5-GABAAR, with an IC50 of 585 nM for α5β2γ2 and a Ki of 66 nM for α5β3γ2

ChemicalCAS1398496-82-6MW365.38FormulaC19H12FN3O2S
CAS number
1398496-82-6
Molecular weight
365.38
Formula
C19H12FN3O2S
Solubility
DMSO ： 6·25 mg/mL (17·11 mM; Need ultrasonic)
InChIKey
WNUWGRVHGICCLS-UHFFFAOYSA-N
Catalogue number
GC62829
Brand
GLPBIO
Computed properties PubChem CID 136209703 · XLogP 3.9 · TPSA 91.3 Ų · H-bond donors 1
XLogP
3.9
TPSA
91.3 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
1
Heavy atoms
26

SMILES CC1=NN=C(C2=CC3=C(C=C2C1)NC(=O)O3)C4=CC5=C(C=CC=C5S4)F

Computed descriptors from PubChem (CID 136209703), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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