compound 13 [PMID: 23412139]   Click here for help

GtoPdb Ligand ID: 8399

Compound class: Synthetic organic
Comment: This compound is an investigational small molecule inhibitor of beta-site APP-cleaving enzyme 1 (BACE1, β-secretase) [2] (n.b. this is cpd 13 in the reference, not cpd 16 declared as the lead in this article).
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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 338.12
XLogP 1.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC#Cc1cncc(c1)c1csc(c1)C1(C)CC(=O)N(C(=N1)N)C
Isomeric SMILES CC#Cc1cncc(c1)c1csc(c1)[C@]1(C)CC(=O)N(C(=N1)N)C
InChI InChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1
InChI Key IKFZEHQGULJMKI-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one
Database Links Click here for help
CAS Registry No. 1613380-81-6
ChEMBL Ligand CHEMBL2151141
GtoPdb PubChem SID 252166609
PubChem CID 23627211
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