General Information of the Compound
Compound ID
CP0399266
Compound Name
Benzyl 5-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-ylcarbamoyl)-1-(2-(dimethylamino)-2-oxoethyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylate
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Structure
Formula
C34H44N4O5
Molecular Weight
588.749
Canonical SMILES
CC1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C(C)N(CC(=O)N(C)C)C(C)=C1C(=O)OCc1ccccc1
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InChI
InChI=1S/C34H44N4O5/c1-22-31(33(41)36-28(18-25-12-8-6-9-13-25)29(39)19-35-27-16-17-27)23(2)38(20-30(40)37(4)5)24(3)32(22)34(42)43-21-26-14-10-7-11-15-26/h6-15,22,27-29,35,39H,16-21H2,1-5H3,(H,36,41)/t22?,28-,29+/m0/s1
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InChIKey
WNPBYOTXURQWEF-HJADWECZSA-N
Physicochemical Property
logP
3.1581
Rotatable Bonds
13
Heavy Atom Count
43
Polar Areas
111.21
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
43

"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: 46703955
SID: 98461376
ChEMBL ID
CHEMBL1163423
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 = 39100 nM
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