General Information of the Compound
Compound ID
CP0228016
Compound Name
8-(3-methoxyphenyl)-8-phenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
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Structure
Formula
C19H20N4O
Molecular Weight
320.396
Canonical SMILES
COc1cccc(c1)C1(N=C(N)N2CCCN=C12)c1ccccc1
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InChI
InChI=1S/C19H20N4O/c1-24-16-10-5-9-15(13-16)19(14-7-3-2-4-8-14)17-21-11-6-12-23(17)18(20)22-19/h2-5,7-10,13H,6,11-12H2,1H3,(H2,20,22)
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InChIKey
XIYBKNUQOILLJU-UHFFFAOYSA-N
Physicochemical Property
logP
2.3713
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
63.21
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 11493476
SID: 16595400
ChEMBL ID
CHEMBL565251
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 = 20900 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20300 nM