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Chemical structure of BACE1-IN-1

GC31158

BACE1-IN-1

Also known as N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

BACE1-IN-1 is a potent and highly brain penetrant BACE1 inhibitor with IC50s of 32 and 47 nM for human BACE1 and BACE2, respectively

ChemicalCAS1310347-50-2MW389.33FormulaC18H14F3N5O2
CAS number
1310347-50-2
Molecular weight
389.33
Formula
C18H14F3N5O2
Solubility
DMSO ： 85 mg/mL (218·32 mM; Need ultrasonic)
InChIKey
DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Catalogue number
GC31158
Brand
GLPBIO
Computed properties PubChem CID 53241828 · XLogP 1.7 · TPSA 113 Ų · H-bond donors 2
XLogP
1.7
TPSA
113 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
3
Heavy atoms
28

SMILES C[C@]1(C(COC(=N1)N)(F)F)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F

Computed descriptors from PubChem (CID 53241828), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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