General Information of the Compound
Compound ID
CP0162426
Compound Name
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
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Structure
Formula
C37H46F5N3O5S
Molecular Weight
739.848
Canonical SMILES
CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
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InChI
InChI=1S/C37H46F5N3O5S/c1-4-8-31(9-5-2)51(49,50)23-33(45-35(47)27-12-14-28(15-13-27)37(40,41)42)36(48)44-32(19-26-17-29(38)20-30(39)18-26)34(46)22-43-21-25-11-7-10-24(6-3)16-25/h7,10-18,20,31-34,43,46H,4-6,8-9,19,21-23H2,1-3H3,(H,44,48)(H,45,47)/t32-,33+,34+/m0/s1
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InChIKey
BTSVYYFWIQTHSO-LBFZIJHGSA-N
Physicochemical Property
logP
5.9062
Rotatable Bonds
19
Heavy Atom Count
51
Polar Areas
124.6
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
51

"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: 44430091
ChEMBL ID
CHEMBL234555
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
EC50 = 76 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 53 nM