General Information of the Compound
Compound ID
CP0069952
Compound Name
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-(4-fluorophenoxy)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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Structure
Formula
C38H42F3N3O5
Molecular Weight
677.764
Canonical SMILES
CCCN(CCC)C(=O)c1cc(Oc2ccc(F)cc2)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1
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InChI
InChI=1S/C38H42F3N3O5/c1-4-13-44(14-5-2)38(47)28-19-27(20-34(21-28)49-32-11-9-29(39)10-12-32)37(46)43-35(18-26-15-30(40)22-31(41)16-26)36(45)24-42-23-25-7-6-8-33(17-25)48-3/h6-12,15-17,19-22,35-36,42,45H,4-5,13-14,18,23-24H2,1-3H3,(H,43,46)/t35-,36+/m0/s1
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InChIKey
JETJWGUSWYCCER-MPQUPPDSSA-N
Physicochemical Property
logP
6.6588
Rotatable Bonds
17
Heavy Atom Count
49
Polar Areas
100.13
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
49

"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: 45271476
ChEMBL ID
CHEMBL557554
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 = 94 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 22 nM