AZD3839   Click here for help

GtoPdb Ligand ID: 6931

Synonyms: AZD 3839 | AZD-3839
Compound class: Synthetic organic
Comment: AstraZeneca BACE1 inhibitor AZD3839 recently progressed into Phase 1 clinical trials for Alzheimer's Disease.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 76.72
Molecular weight 433.15
XLogP 3.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES FC(c1nccc(c1)C1(NC(c2c1cccc2F)N)c1cccc(c1)c1cncnc1)F
Isomeric SMILES FC(c1nccc(c1)[C@@]1(NC(c2c1cccc2F)N)c1cccc(c1)c1cncnc1)F
InChI InChI=1S/C24H18F3N5/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/h1-13,22-23,32H,28H2/t23?,24-/m0/s1
InChI Key QXKYWSDUVAJHNZ-CGAIIQECSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-3-[2-(difluoromethyl)pyridin-4-yl]-7-fluoro-3-[3-(pyrimidin-5-yl)phenyl]-2,3-dihydro-1H-isoindol-1-amine
Synonyms Click here for help
AZD 3839 | AZD-3839
Database Links Click here for help
CAS Registry No. 1227163-84-9 (source: Scifinder)
GtoPdb PubChem SID 178103513
PubChem CID 60210951
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