General Information of the Compound
Compound ID
CP0345156
Compound Name
3-acetyl-N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methoxybenzylamino)butan-2-yl)-5-(N-phenylmethylsulfonamido)benzamide
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Structure
Formula
C34H35F2N3O6S
Molecular Weight
651.732
Canonical SMILES
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(cc(c2)C(C)=O)N(c2ccccc2)S(C)(=O)=O)c1
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InChI
InChI=1S/C34H35F2N3O6S/c1-22(40)25-16-26(18-30(17-25)39(46(3,43)44)29-9-5-4-6-10-29)34(42)38-32(15-24-12-27(35)19-28(36)13-24)33(41)21-37-20-23-8-7-11-31(14-23)45-2/h4-14,16-19,32-33,37,41H,15,20-21H2,1-3H3,(H,38,42)/t32-,33+/m0/s1
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InChIKey
BGEADCXJYGZUSB-JHOUSYSJSA-N
Physicochemical Property
logP
4.7655
Rotatable Bonds
14
Heavy Atom Count
46
Polar Areas
125.04
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
46

"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: 16062314
ChEMBL ID
CHEMBL541172
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 > 263 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 17 nM