General Information of the Compound
Compound ID
CP0421156
Compound Name
3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
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Structure
Formula
C24H22FN7O2S
Molecular Weight
491.552
Canonical SMILES
COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
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InChI
InChI=1S/C24H22FN7O2S/c1-13-19(25)20(34-3)29-23(28-13)32-10-17-21(33)31(2)22(27)30-24(17,12-32)18-8-16(11-35-18)15-6-4-5-14(7-15)9-26/h4-8,11,17H,10,12H2,1-3H3,(H2,27,30)/t17-,24-/m0/s1
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InChIKey
CQZIPTUTHCRGDV-XDHUDOTRSA-N
Physicochemical Property
logP
2.86097
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
118.23
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
35

"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: 145989886
ChEMBL ID
CHEMBL4293298
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 = 0.7 nM
   TI
   LI
   LO
   TS