General Information of the Compound
Compound ID
CP0372467
Compound Name
3-N-[(4S,5S,7R)-8-[(4-benzylpiperazin-1-yl)amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
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Structure
Formula
C39H53FN6O6S
Molecular Weight
752.954
Canonical SMILES
CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)NN1CCN(Cc2ccccc2)CC1
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InChI
InChI=1S/C39H53FN6O6S/c1-26(2)20-35(36(47)21-27(3)37(48)43-46-18-16-45(17-19-46)25-29-10-8-7-9-11-29)42-39(50)32-22-31(23-34(24-32)44(5)53(6,51)52)38(49)41-28(4)30-12-14-33(40)15-13-30/h7-15,22-24,26-28,35-36,47H,16-21,25H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)/t27-,28-,35+,36+/m1/s1
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InChIKey
UMKZPAWELBKBDK-SFSFMBGESA-N
Physicochemical Property
logP
4.0931
Rotatable Bonds
16
Heavy Atom Count
53
Polar Areas
151.39
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
53

"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: 44590652
ChEMBL ID
CHEMBL449152
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