General Information of the Compound
Compound ID
CP0321372
Compound Name
1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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Structure
Formula
C28H37F2N3O4
Molecular Weight
517.617
Canonical SMILES
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](O)CN1
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InChI
InChI=1S/C28H37F2N3O4/c1-4-6-33(7-5-2)28(37)20-9-17(3)8-19(13-20)27(36)32-25(26(35)24-15-23(34)16-31-24)12-18-10-21(29)14-22(30)11-18/h8-11,13-14,23-26,31,34-35H,4-7,12,15-16H2,1-3H3,(H,32,36)/t23-,24-,25+,26-/m1/s1
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InChIKey
CPPXTZVZIDUKJO-FXSWLTOZSA-N
Physicochemical Property
logP
2.96022
Rotatable Bonds
11
Heavy Atom Count
37
Polar Areas
101.9
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 44455061
ChEMBL ID
CHEMBL404680
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 = 1450 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 89 nM