AZ-4217   Click here for help

GtoPdb Ligand ID: 6939

Synonyms: AZ 4217 | AZ4217
PDB Ligand
Compound class: Synthetic organic
Comment: AZ-4217 is a potent BACE1 inhibitor for Alzheimer's Disease with efficacy in mice, guinea pigs, and Tg2576 mice [1]. There is a BACE1 PDB structure with this ligand 4B00 but with a different tautomeric representation as PubChem CID 60210950
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 73.27
Molecular weight 476.2
XLogP 6.86
No. Lipinski's rules broken 1
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Canonical SMILES CC#Cc1cncc(c1)c1cccc(c1)C1(N=C(c2c1cccc2F)N)c1cc(C)c(=O)n(c1)CC
Isomeric SMILES CC#Cc1cncc(c1)c1cccc(c1)[C@]1(N=C(c2c1cccc2F)N)c1cc(C)c(=O)n(c1)CC
InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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Molecular structure representations generated using Open Babel