General Information of the Compound
Compound ID
CP0327614
Compound Name
US8846658, 42
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Structure
Formula
C17H14BrF3N4O2
Molecular Weight
443.223
Canonical SMILES
NC1=NC(COC1)(C(F)F)c1cc(NC(=O)c2ccc(Br)cn2)ccc1F
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InChI
InChI=1S/C17H14BrF3N4O2/c18-9-1-4-13(23-6-9)15(26)24-10-2-3-12(19)11(5-10)17(16(20)21)8-27-7-14(22)25-17/h1-6,16H,7-8H2,(H2,22,25)(H,24,26)
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InChIKey
WLOOOUPMVOAGDW-UHFFFAOYSA-N
Physicochemical Property
logP
3.0833
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
89.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 50914546
SID: 113030834
ChEMBL ID
CHEMBL3653377
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 8 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 56 nM