General Information of the Compound
Compound ID
CP0325120
Compound Name
N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-4-yl)sulfonylpiperazin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
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Structure
Formula
C32H40F2N6O6S
Molecular Weight
674.771
Canonical SMILES
COC[C@H]1CCCN1C(=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)c1cn(C)cn1
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InChI
InChI=1S/C32H40F2N6O6S/c1-20-9-22(14-23(10-20)32(43)40-7-4-5-26(40)18-46-3)31(42)37-27(13-21-11-24(33)15-25(34)12-21)30(41)28-16-39(8-6-35-28)47(44,45)29-17-38(2)19-36-29/h9-12,14-15,17,19,26-28,30,35,41H,4-8,13,16,18H2,1-3H3,(H,37,42)/t26-,27+,28-,30+/m1/s1
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InChIKey
SSZWMOZAGUFOJM-UONLKORASA-N
Physicochemical Property
logP
1.62242
Rotatable Bonds
11
Heavy Atom Count
47
Polar Areas
146.1
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
47

"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: 46888962
ChEMBL ID
CHEMBL1097352
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 = 53 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2 nM