General Information of the Compound
Compound ID
CP0152302
Compound Name
3-[2-amino-6-(3-methoxypyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
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Structure
Formula
C25H32N4O2
Molecular Weight
420.557
Canonical SMILES
COc1cccnc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1
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InChI
InChI=1S/C25H32N4O2/c1-16(24(30)28-12-10-25(2,3)4)13-19-15-18-14-17(8-9-20(18)29-23(19)26)22-21(31-5)7-6-11-27-22/h6-9,11,14-16H,10,12-13H2,1-5H3,(H2,26,29)(H,28,30)
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InChIKey
XRTJBGHFZMXONU-UHFFFAOYSA-N
Physicochemical Property
logP
4.6186
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
90.13
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 53465993
SID: 126492175
ChEMBL ID
CHEMBL1821828
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 = 250 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 97 nM