General Information of the Compound
Compound ID
CP0369926
Compound Name
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
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Structure
Formula
C24H32F2N2O2S
Molecular Weight
450.595
Canonical SMILES
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cc(CC(C)(C)C)cs1
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InChI
InChI=1S/C24H32F2N2O2S/c1-15(29)28-20(9-16-7-18(25)11-19(26)8-16)21(30)13-27-24(5-6-24)22-10-17(14-31-22)12-23(2,3)4/h7-8,10-11,14,20-21,27,30H,5-6,9,12-13H2,1-4H3,(H,28,29)/t20-,21+/m0/s1
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InChIKey
YEGCCSKZPHGALE-LEWJYISDSA-N
Physicochemical Property
logP
4.3019
Rotatable Bonds
9
Heavy Atom Count
31
Polar Areas
61.36
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 46891887
ChEMBL ID
CHEMBL1230648
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
ED50 = 346 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 470 nM