General Information of the Compound
Compound ID
CP0443447
Compound Name
(4aS,10R,10aS)-2'-amino-8-(2-fluoropyridin-3-yl)-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one
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Structure
Formula
C21H21FN4O2
Molecular Weight
380.423
Canonical SMILES
CN1C(N)=N[C@@]2([C@H]3COCC[C@@H]3Cc3ccc(cc23)-c2cccnc2F)C1=O
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InChI
InChI=1S/C21H21FN4O2/c1-26-19(27)21(25-20(26)23)16-10-12(15-3-2-7-24-18(15)22)4-5-13(16)9-14-6-8-28-11-17(14)21/h2-5,7,10,14,17H,6,8-9,11H2,1H3,(H2,23,25)/t14-,17+,21+/m1/s1
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InChIKey
DSYAVZFNUYSNIS-FNXXIHLHSA-N
Physicochemical Property
logP
2.0785
Rotatable Bonds
1
Heavy Atom Count
28
Polar Areas
80.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 76314667
ChEMBL ID
CHEMBL3127069
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 = 1.6 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 16 nM
   TI
   LI
   LO
   TS