RO5508887   Click here for help

GtoPdb Ligand ID: 9821

Synonyms: RG7129
PDB Ligand
Compound class: Synthetic organic
Comment: Roche progressed RG7129/RO5508887 into clinical trials in 2011 as a potent aminooxazoline inhibitor against BACE1 but not selective over BACE2. In October 2013, development ceased without explanation. The most recent peer reviewed paper, is a mouse study in combination with anti-Aβ antibody gantenerumab [3]. A patent has published with an SAR set of 84 IC50 values [1], and there are also a total of 14 PDB structures from this series published, including RO5508887 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 113.39
Molecular weight 389.11
XLogP 2.34
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1ccc(nc1)C(=O)Nc1ccc(c(c1)C1(C)N=C(N)OCC1(F)F)F
Isomeric SMILES N#Cc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)N=C(N)OCC1(F)F)F
InChI InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL2347215
GtoPdb PubChem SID 354702292
PubChem CID 53241828
RCSB PDB Ligand 6Z0
Search Google for chemical match using the InChIKey DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Search Google for chemicals with the same backbone DVMUZHLUMHPCGZ
SynPHARM 84891 (in complex with beta-secretase 1)
UniChem Compound Search for chemical match using the InChIKey DVMUZHLUMHPCGZ-QGZVFWFLSA-N
UniChem Connectivity Search for chemical match using the InChIKey DVMUZHLUMHPCGZ-QGZVFWFLSA-N