General Information of the Compound
Compound ID
CP0256774
Compound Name
3-[5-[(4aR,7aR)-2-amino-6-(5-chloropyrimidin-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
C22H18ClN7OS
Molecular Weight
463.954
Canonical SMILES
CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(Cl)cn1)c1cc(cs1)-c1cccc(c1)C#N
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InChI
InChI=1S/C22H18ClN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
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InChIKey
IBKRVASDDLTZLT-JTSKRJEESA-N
Physicochemical Property
logP
2.84858
Rotatable Bonds
3
Heavy Atom Count
32
Polar Areas
111.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 71453702
SID: 163471628
ChEMBL ID
CHEMBL2178719
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 = 51 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 7 nM