General Information of the Compound
Compound ID
CP0368450
Compound Name
N-[(2S,3R)-1-[3,4-bis(difluoromethoxy)phenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
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Structure
Formula
C30H39F4N3O5
Molecular Weight
597.65
Canonical SMILES
CC(=O)N[C@@H](Cc1ccc(OC(F)F)c(OC(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
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InChI
InChI=1S/C30H39F4N3O5/c1-17(38)37-21(11-18-6-7-24(40-27(31)32)25(12-18)41-28(33)34)23(39)16-35-22-14-30(8-5-9-30)42-26-20(22)10-19(15-36-26)13-29(2,3)4/h6-7,10,12,15,21-23,27-28,35,39H,5,8-9,11,13-14,16H2,1-4H3,(H,37,38)/t21-,22-,23+/m0/s1
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InChIKey
AGUOMKYLIBUMLE-RJGXRXQPSA-N
Physicochemical Property
logP
5.3172
Rotatable Bonds
12
Heavy Atom Count
42
Polar Areas
101.94
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
42

"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: 71457465
SID: 163474209
ChEMBL ID
CHEMBL2181886
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 = 238.4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 35.2 nM