General Information of the Compound
Compound ID
CP0268168
Compound Name
(4aR,7aR)-7a-[(1R,2R)-2-[2-[[(1R,2R)-2-methylcyclopropyl]methoxy]propan-2-yl]cyclopropyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
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Structure
Formula
C21H31N5OS
Molecular Weight
401.58
Canonical SMILES
C[C@@H]1C[C@H]1COC(C)(C)[C@@H]1C[C@H]1[C@]12CN(C[C@H]1CSC(N)=N2)c1ncccn1
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InChI
InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1
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InChIKey
BFGQEVKVRRYAQC-IFEDNLKFSA-N
Physicochemical Property
logP
2.8004
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
76.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 145704720
ChEMBL ID
CHEMBL4637426
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 = 10 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10.1 nM