General Information of the Compound
Compound ID
CP0392374
Compound Name
(4aR,7aR)-2-amino-7a-(4-bromothiophen-2-yl)-6-(5-fluoropyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
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Structure
Formula
C15H14BrFN6OS
Molecular Weight
425.287
Canonical SMILES
CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(Br)cs1
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InChI
InChI=1S/C15H14BrFN6OS/c1-22-12(24)10-5-23(14-19-3-9(17)4-20-14)7-15(10,21-13(22)18)11-2-8(16)6-25-11/h2-4,6,10H,5,7H2,1H3,(H2,18,21)/t10-,15-/m0/s1
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InChIKey
HFCSZAOVLDCJFH-BONVTDFDSA-N
Physicochemical Property
logP
1.76777
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
85.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 145981356
ChEMBL ID
CHEMBL4282976
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 = 100 nM
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   LI
   LO
   TS