General Information of the Compound
Compound ID
CP0073006
Compound Name
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]-2-methoxyacetamide
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Structure
Formula
C32H42N4O4S
Molecular Weight
578.779
Canonical SMILES
COCC(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
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InChI
InChI=1S/C32H42N4O4S/c1-31(2,3)16-22-14-24-26(17-32(9-6-10-32)40-29(24)35-18-22)34-19-27(37)25(36-28(38)20-39-4)15-21-7-5-8-23(13-21)30-33-11-12-41-30/h5,7-8,11-14,18,25-27,34,37H,6,9-10,15-17,19-20H2,1-4H3,(H,36,38)/t25-,26-,27+/m0/s1
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InChIKey
JVNKLECJDZSZDR-GMQQYTKMSA-N
Physicochemical Property
logP
4.8644
Rotatable Bonds
11
Heavy Atom Count
41
Polar Areas
105.6
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
41

"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: 67270136
SID: 163472499
ChEMBL ID
CHEMBL2181892
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 = 6.5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4.1 nM