General Information of the Compound
Compound ID
CP0443205
Compound Name
(4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
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Structure
Formula
C22H20F3N3O4
Molecular Weight
447.413
Canonical SMILES
CN1C(N)=N[C@@]2([C@H]3COCC[C@@H]3Oc3cc(F)c(cc23)-c2cccc(OC(F)F)c2)C1=O
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InChI
InChI=1S/C22H20F3N3O4/c1-28-19(29)22(27-21(28)26)14-8-13(11-3-2-4-12(7-11)31-20(24)25)16(23)9-18(14)32-17-5-6-30-10-15(17)22/h2-4,7-9,15,17,20H,5-6,10H2,1H3,(H2,26,27)/t15-,17-,22-/m0/s1
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InChIKey
AGVFDFBUWYREPQ-YHEJKZAPSA-N
Physicochemical Property
logP
2.8736
Rotatable Bonds
3
Heavy Atom Count
32
Polar Areas
86.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 56947829
SID: 135654400
ChEMBL ID
CHEMBL3127083
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 = 61 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 99 nM
   TI
   LI
   LO
   TS