General Information of the Compound
Compound ID
CP0349671
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]-5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxamide
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Structure
Formula
C22H22F5N5O3S
Molecular Weight
531.507
Canonical SMILES
COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(NC(=O)c2cnc(OCCC(F)(F)F)cn2)cc(F)c1F
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InChI
InChI=1S/C22H22F5N5O3S/c1-20(15-7-21(15,10-34-2)36-19(28)32-20)12-5-11(6-13(23)17(12)24)31-18(33)14-8-30-16(9-29-14)35-4-3-22(25,26)27/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H2,28,32)(H,31,33)/t15-,20+,21+/m0/s1
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InChIKey
PXXKPAMPVRIFRU-IWMITWMQSA-N
Physicochemical Property
logP
4.0201
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
111.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
36

"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: 118866162
ChEMBL ID
CHEMBL4544525
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 = 66 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 16 nM