General Information of the Compound
Compound ID
CP0092905
Compound Name
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(N-methylpropane-2-sulfonamido)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
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Structure
Formula
C33H42N4O5S
Molecular Weight
606.789
Canonical SMILES
CC(C)S(=O)(=O)N(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)C(=O)N[C@H](C)c1ccccc1
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InChI
InChI=1S/C33H42N4O5S/c1-22(2)43(41,42)37(4)29-19-26(32(39)35-23(3)25-13-9-6-10-14-25)18-27(20-29)33(40)36-30(17-24-11-7-5-8-12-24)31(38)21-34-28-15-16-28/h5-14,18-20,22-23,28,30-31,34,38H,15-17,21H2,1-4H3,(H,35,39)(H,36,40)/t23-,30+,31-/m1/s1
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InChIKey
SKFPOSFEIUNPPF-YYSPBGNDSA-N
Physicochemical Property
logP
3.806
Rotatable Bonds
14
Heavy Atom Count
43
Polar Areas
127.84
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
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: 11342476
SID: 16433315
ChEMBL ID
CHEMBL162970
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 = 25 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 41000 nM