compound 15 [PMID: 25699151]   

GtoPdb Ligand ID: 9982

Synonyms: example 385 [US8883782]
Compound class: Synthetic organic
Comment: This Amgen aminooxazoline xanthene BACE1 inhibitor was selected as one of the most potent leads ever reported (up to June 2018). It has a sub-nanomolar IC50 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 91.85
Molecular weight 448.13
XLogP 2.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC1=NC2(CO1)c1cc(ccc1Oc1c2cc(nc1F)C1=CCCOC1)c1ncccc1F
Isomeric SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c2cc(nc1F)C1=CCCOC1)c1ncccc1F
InChI InChI=1S/C24H18F2N4O3/c25-17-4-1-7-28-20(17)13-5-6-19-15(9-13)24(12-32-23(27)30-24)16-10-18(14-3-2-8-31-11-14)29-22(26)21(16)33-19/h1,3-7,9-10H,2,8,11-12H2,(H2,27,30)/t24-/m0/s1
InChI Key HGRWHBQLRXWSLV-DEOSSOPVSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(4S)-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluoro-7'-(3-fluoropyridin-2-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
Synonyms
example 385 [US8883782]
Database Links
ChEMBL Ligand CHEMBL3394220
GtoPdb PubChem SID 374883869
PubChem CID 67436561
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