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AZD-3839 hemifumarate

CAT: 0013-GTR19209144-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209144-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AZD-3839 hemifumarate is a clinical-stage, small molecule inhibitor selectively targeting BACE1 for Alzheimer's disease research. It has demonstrated efficacy in reducing amyloid-β levels in both cellular assays and animal models, supporting its investigation for therapeutic applications.
CAS Number
1421852-78-9
Smiles
OC (=O) \C=C\C (O) =O.NC1=N[C@@] (c2cccc (F) c12) (c1cccc (c1) -c1cncnc1) c1ccnc (c1) C (F) F
Molecular Formula
C52H36F6N10O4
Molecular Weight
978.92
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-1-(2-(Difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine hemifumarate
CAS Number1421852-78-9
PubChem CID118753440
IUPAC Name(E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
Molecular FormulaC28H20F3N5O4
Molecular Weight547.5
Topological Polar Surface Area152
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity804
SMILES
C1=CC(=CC(=C1)[C@@]2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=NC=C4)C(F)F)C5=CN=CN=C5.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C24H16F3N5.C4H4O4/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15;5-3(6)1-2-4(7)8/h1-13,22H,(H2,28,32);1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-;/m0./s1
InChIKey
PFELQGNXJDRKDW-DSSYAJFBSA-N
Chemical Structure
2D Structure
2D structure of (S)-1-(2-(Difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine hemifumarate
CAS: 1421852-78-9
CID: 118753440
Formula: C28H20F3N5O4
MW: 547.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass547.14673862
Monoisotopic Mass547.14673862
Topological Polar Surface Area152 Ų
Heavy Atom Count40
Formal Charge0
Complexity804
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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