General Information of the Compound
Compound ID
CP0203869
Compound Name
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-4-carboxamide
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Structure
Formula
C32H40F2N4O5S
Molecular Weight
630.758
Canonical SMILES
CCCCS(=O)(=O)C[C@@H](NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
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InChI
InChI=1S/C32H40F2N4O5S/c1-3-5-13-44(42,43)21-29(38-31(40)25-9-11-35-12-10-25)32(41)37-28(17-24-15-26(33)18-27(34)16-24)30(39)20-36-19-23-8-6-7-22(4-2)14-23/h6-12,14-16,18,28-30,36,39H,3-5,13,17,19-21H2,1-2H3,(H,37,41)(H,38,40)/t28-,29+,30+/m0/s1
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InChIKey
KKYXFRKWFWFPDF-FRXPANAUSA-N
Physicochemical Property
logP
3.1137
Rotatable Bonds
17
Heavy Atom Count
44
Polar Areas
137.49
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
44

"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: 10211405
SID: 15209511
ChEMBL ID
CHEMBL394271
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
EC50 = 1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5 nM