General Information of the Compound
Compound ID
CP0324707
Compound Name
N-[(2S,3R)-4-[[(1R,2R)-1-[3-(1,1-difluoro-2-methylpropan-2-yl)phenyl]-2-methylcyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
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Structure
Formula
C26H32F4N2O2
Molecular Weight
480.546
Canonical SMILES
C[C@@H]1C[C@]1(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(c1)C(C)(C)C(F)F
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InChI
InChI=1S/C26H32F4N2O2/c1-15-13-26(15,19-7-5-6-18(11-19)25(3,4)24(29)30)31-14-23(34)22(32-16(2)33)10-17-8-20(27)12-21(28)9-17/h5-9,11-12,15,22-24,31,34H,10,13-14H2,1-4H3,(H,32,33)/t15-,22+,23-,26-/m1/s1
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InChIKey
QGKXETIHOAJKQD-LUQKAGKMSA-N
Physicochemical Property
logP
4.4405
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
61.36
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 52943337
ChEMBL ID
CHEMBL1270459
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
ED50 = 130 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1700 nM