General Information of the Compound
Compound ID
CP0323241
Compound Name
(2S)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]oxolane-2-carboxamide
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Structure
Formula
C34H44N4O4S
Molecular Weight
604.817
Canonical SMILES
CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3cccc(c3)-c3nccs3)NC(=O)[C@@H]3CCCO3)c2c1
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InChI
InChI=1S/C34H44N4O4S/c1-33(2,3)18-23-16-25-27(19-34(10-6-11-34)42-31(25)37-20-23)36-21-28(39)26(38-30(40)29-9-5-13-41-29)17-22-7-4-8-24(15-22)32-35-12-14-43-32/h4,7-8,12,14-16,20,26-29,36,39H,5-6,9-11,13,17-19,21H2,1-3H3,(H,38,40)/t26-,27-,28+,29-/m0/s1
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InChIKey
DZIXUQJNRCUJQW-FKWFRFQNSA-N
Physicochemical Property
logP
5.397
Rotatable Bonds
10
Heavy Atom Count
43
Polar Areas
105.6
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
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: 67269889
SID: 163473758
ChEMBL ID
CHEMBL2181916
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 = 5.9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9.2 nM