compound 16 [PMID: 23412139]   Click here for help

GtoPdb Ligand ID: 8698

Synonyms: 0V6
PDB Ligand
Compound class: Synthetic organic
Comment: This lead BACE1 inhibitor from Merck comes from the same paper [1] that includes compound 13 [PMID: 23412139].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 99.82
Molecular weight 372.08
XLogP 2.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC#Cc1cncc(c1)c1cc(c(s1)C1(C)CC(=O)N(C(=N1)N)C)Cl
Isomeric SMILES CC#Cc1cncc(c1)c1cc(c(s1)[C@]1(C)CC(=O)N(C(=N1)N)C)Cl
InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
InChI Key IJYPXSRDUPWKPB-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6S)-2-amino-6-[3-chloro-5-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
Synonyms Click here for help
0V6
Database Links Click here for help
ChEMBL Ligand CHEMBL2151181
GtoPdb PubChem SID 252166898
PubChem CID 66575082
RCSB PDB Ligand 0V6
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SynPHARM 82636 (in complex with beta-secretase 1)