General Information of the Compound
Compound ID
CP0684540
Compound Name
(S)-N-(3-(1-amino-3-methyl-3,4-dihydroisoquinolin-3-yl)-4-fluorophenyl)-5-chloropicolinamide
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Structure
Formula
C22H18ClFN4O
Molecular Weight
408.864
Canonical SMILES
C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cc2ccccc2C(N)=N1
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InChI
InChI=1S/C22H18ClFN4O/c1-22(11-13-4-2-3-5-16(13)20(25)28-22)17-10-15(7-8-18(17)24)27-21(29)19-9-6-14(23)12-26-19/h2-10,12H,11H2,1H3,(H2,25,28)(H,27,29)/t22-/m0/s1
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InChIKey
HYYQMCVDWIIXHE-QFIPXVFZSA-N
Physicochemical Property
logP
4.3032
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
80.37
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 73352121
ChEMBL ID
CHEMBL2403774
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 = 25 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 61 nM