General Information of the Compound
Compound ID
CP0372466
Compound Name
1-N-[(2S)-4-[(1-benzylpiperidin-4-yl)amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-nitro-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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Structure
Formula
C36H45N5O6
Molecular Weight
643.785
Canonical SMILES
CCCN(CCC)C(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NC1CCN(Cc2ccccc2)CC1
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InChI
InChI=1S/C36H45N5O6/c1-3-17-40(18-4-2)36(45)29-22-28(23-31(24-29)41(46)47)34(43)38-32(21-26-11-7-5-8-12-26)33(42)35(44)37-30-15-19-39(20-16-30)25-27-13-9-6-10-14-27/h5-14,22-24,30,32-33,42H,3-4,15-21,25H2,1-2H3,(H,37,44)(H,38,43)/t32-,33?/m0/s1
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InChIKey
ZKNVIQQBCSYASM-JEFWXSHNSA-N
Physicochemical Property
logP
4.3398
Rotatable Bonds
15
Heavy Atom Count
47
Polar Areas
145.12
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
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: 44590658
ChEMBL ID
CHEMBL505749
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 < 1000 nM
   TI
   LI
   LO
   TS