General Information of the Compound
Compound ID
CP0264987
Compound Name
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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Structure
Formula
C32H41F2N5O6S
Molecular Weight
661.772
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]1CN(CCN1)S(=O)(=O)c1cnoc1C
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InChI
InChI=1S/C32H41F2N5O6S/c1-5-8-38(9-6-2)32(42)24-12-20(3)11-23(16-24)31(41)37-27(15-22-13-25(33)17-26(34)14-22)30(40)28-19-39(10-7-35-28)46(43,44)29-18-36-45-21(29)4/h11-14,16-18,27-28,30,35,40H,5-10,15,19H2,1-4H3,(H,37,41)/t27-,28+,30-/m0/s1
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InChIKey
JFYSYINVGNDMGK-LXQNXJGFSA-N
Physicochemical Property
logP
3.19654
Rotatable Bonds
13
Heavy Atom Count
46
Polar Areas
145.08
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
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: 46888946
ChEMBL ID
CHEMBL1097335
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 = 2900 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 53 nM