General Information of the Compound
Compound ID
CP0267873
Compound Name
6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-1-fluorovinyl)nicotinonitrile
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Structure
Formula
C22H20F2N4OS
Molecular Weight
426.492
Canonical SMILES
COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F
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InChI
InChI=1S/C22H20F2N4OS/c1-21(19-9-22(19,12-29-2)30-20(26)28-21)15-7-13(3-5-16(15)23)8-17(24)18-6-4-14(10-25)11-27-18/h3-8,11,19H,9,12H2,1-2H3,(H2,26,28)/b17-8-/t19-,21+,22+/m0/s1
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InChIKey
OBIFLVXHXRJOKM-FQRJWFRCSA-N
Physicochemical Property
logP
4.24178
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
84.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 126523873
ChEMBL ID
CHEMBL4740797
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 = 27 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 16 nM