General Information of the Compound
Compound ID
CP0039556
Compound Name
8-(3-(4-fluorobenzyl)phenyl)-8-phenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
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Structure
Formula
C25H23FN4
Molecular Weight
398.485
Canonical SMILES
NC1=NC(C2=NCCCN12)(c1ccccc1)c1cccc(Cc2ccc(F)cc2)c1
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InChI
InChI=1S/C25H23FN4/c26-22-12-10-18(11-13-22)16-19-6-4-9-21(17-19)25(20-7-2-1-3-8-20)23-28-14-5-15-30(23)24(27)29-25/h1-4,6-13,17H,5,14-16H2,(H2,27,29)
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InChIKey
HNKINZGWDMPNGM-UHFFFAOYSA-N
Physicochemical Property
logP
4.0926
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
53.98
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 11553053
SID: 16655291
ChEMBL ID
CHEMBL567653
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 4600 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8200 nM