General Information of the Compound
Compound ID
CP0237877
Compound Name
(5R)-2-amino-3-methyl-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
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Structure
Formula
C21H18N4O
Molecular Weight
342.402
Canonical SMILES
CN1C(N)=N[C@](C1=O)(c1ccccc1)c1cccc(c1)-c1cccnc1
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InChI
InChI=1S/C21H18N4O/c1-25-19(26)21(24-20(25)22,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-23-14-16/h2-14H,1H3,(H2,22,24)/t21-/m1/s1
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InChIKey
PNSQCPQDRVOKMA-OAQYLSRUSA-N
Physicochemical Property
logP
2.7789
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
71.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 70685236
ChEMBL ID
CHEMBL2011983
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 = 630 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 110 nM