General Information of the Compound
Compound ID
CP0354529
Compound Name
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
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Structure
Formula
C24H24F2N4O3S
Molecular Weight
486.544
Canonical SMILES
COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(NC(=O)c2ncc(OCC#C)cc2C)cc(F)c1F
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InChI
InChI=1S/C24H24F2N4O3S/c1-5-6-33-15-7-13(2)20(28-11-15)21(31)29-14-8-16(19(26)17(25)9-14)23(3)18-10-24(18,12-32-4)34-22(27)30-23/h1,7-9,11,18H,6,10,12H2,2-4H3,(H2,27,30)(H,29,31)/t18-,23+,24+/m0/s1
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InChIKey
YCXRAGJRMCYSLB-NTUVXCKYSA-N
Physicochemical Property
logP
3.61432
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
98.83
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
34

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 118866133
ChEMBL ID
CHEMBL4452318
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 17 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.8 nM