General Information of the Compound
Compound ID
CP0038397
Compound Name
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(3-methoxyprop-1-ynyl)phenyl)-1-methyl-1H-imidazol-5(4H)-one
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Structure
Formula
C21H19F2N3O3
Molecular Weight
399.397
Canonical SMILES
COCC#Cc1cccc(c1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
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InChI
InChI=1S/C21H19F2N3O3/c1-26-18(27)21(25-20(26)24,15-8-10-17(11-9-15)29-19(22)23)16-7-3-5-14(13-16)6-4-12-28-2/h3,5,7-11,13,19H,12H2,1-2H3,(H2,24,25)/t21-/m1/s1
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InChIKey
IXGXVDWUAASEAH-OAQYLSRUSA-N
Physicochemical Property
logP
2.3162
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
77.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 52944421
ChEMBL ID
CHEMBL1271346
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 = 10 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20 nM