General Information of the Compound
Compound ID
CP0061960
Compound Name
N-[(1S,2S)-1-[(2R)-4-cyclopropylsulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
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Structure
Formula
C31H40F2N4O6S
Molecular Weight
634.746
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)C1CC1
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InChI
InChI=1S/C31H40F2N4O6S/c1-19-10-21(15-22(11-19)31(40)37-8-3-4-25(37)18-43-2)30(39)35-27(14-20-12-23(32)16-24(33)13-20)29(38)28-17-36(9-7-34-28)44(41,42)26-5-6-26/h10-13,15-16,25-29,34,38H,3-9,14,17-18H2,1-2H3,(H,35,39)/t25-,27+,28-,29+/m1/s1
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InChIKey
AMLMNJLUYMKORW-MXYFDVTLSA-N
Physicochemical Property
logP
1.99222
Rotatable Bonds
11
Heavy Atom Count
44
Polar Areas
128.28
Hydrogen Bond Donor Count
3
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: 46888963
ChEMBL ID
CHEMBL1097354
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 = 100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 7 nM