General Information of the Compound
Compound ID
CP0521357
Compound Name
(1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpiperidin-4-yl)ethylamino]-propyl}-N',N'-dipropyl-5-nitroisophthalamide
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Structure
Formula
C38H51N5O5
Molecular Weight
657.856
Canonical SMILES
CCCN(CCC)C(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1
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InChI
InChI=1S/C38H51N5O5/c1-3-19-42(20-4-2)38(46)33-24-32(25-34(26-33)43(47)48)37(45)40-35(23-30-11-7-5-8-12-30)36(44)27-39-18-15-29-16-21-41(22-17-29)28-31-13-9-6-10-14-31/h5-14,24-26,29,35-36,39,44H,3-4,15-23,27-28H2,1-2H3,(H,40,45)/t35-,36+/m0/s1
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InChIKey
ISDDMLODBITQPG-MPQUPPDSSA-N
Physicochemical Property
logP
5.4509
Rotatable Bonds
18
Heavy Atom Count
48
Polar Areas
128.05
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
48

"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: 44590663
ChEMBL ID
CHEMBL455352
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