General Information of the Compound
Compound ID
CP0292066
Compound Name
2-amino-5-(2-chloro-5-methylthiophen-3-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
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Structure
Formula
C19H16ClN5OS
Molecular Weight
397.891
Canonical SMILES
CN1C(N)=NC(C1=O)(c1cc(C)sc1Cl)c1cccc(c1)-c1cncnc1
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InChI
InChI=1S/C19H16ClN5OS/c1-11-6-15(16(20)27-11)19(17(26)25(2)18(21)24-19)14-5-3-4-12(7-14)13-8-22-10-23-9-13/h3-10H,1-2H3,(H2,21,24)
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InChIKey
ZWXIWSLPGZVVNP-UHFFFAOYSA-N
Physicochemical Property
logP
3.19722
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
84.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 56658437
ChEMBL ID
CHEMBL1824352
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 = 2230 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 470 nM