example 20 [WO2010128058]   

GtoPdb Ligand ID: 7853

Compound class: Synthetic organic
Comment: This compound is a BACE2 inhibitor developed by Roche, and is example 20 (out of 130) in patent WO2010128058 [1]. See also BACE2 patent review [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 113.57
Molecular weight 372.11
XLogP 0.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1cnc(nc1)C(=O)Nc1cccc(c1)C1(C)CC(=O)N(C(=N1)N)C
Isomeric SMILES Clc1cnc(nc1)C(=O)Nc1cccc(c1)[C@]1(C)CC(=O)N(C(=N1)N)C
InChI InChI=1S/C17H17ClN6O2/c1-17(7-13(25)24(2)16(19)23-17)10-4-3-5-12(6-10)22-15(26)14-20-8-11(18)9-21-14/h3-6,8-9H,7H2,1-2H3,(H2,19,23)(H,22,26)/t17-/m0/s1
InChI Key VZUGBLTVBZJZOE-KRWDZBQOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-5-chloropyrimidine-2-carboxamide
Database Links
GtoPdb PubChem SID 223366183
PubChem CID 46944265
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