General Information of the Compound
Compound ID
CP0476744
Compound Name
3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-propoxypyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
    Show/Hide
Structure
Formula
C25H24FN7O2S
Molecular Weight
505.579
Canonical SMILES
CCCOc1nc(ncc1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
    Show/Hide
InChI
InChI=1S/C25H24FN7O2S/c1-3-7-35-21-19(26)11-29-24(30-21)33-12-18-22(34)32(2)23(28)31-25(18,14-33)20-9-17(13-36-20)16-6-4-5-15(8-16)10-27/h4-6,8-9,11,13,18H,3,7,12,14H2,1-2H3,(H2,28,31)/t18-,25-/m0/s1
    Show/Hide
InChIKey
HCLCCOFJLSBGLZ-BVZFJXPGSA-N
Physicochemical Property
logP
3.33275
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
118.23
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 145980015
ChEMBL ID
CHEMBL4278011
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
Ki = 1 nM
   TI
   LI
   LO
   TS