General Information of the Compound
Compound ID
CP0523224
Compound Name
N-[5-[[2-(6-cyclopropylpyrazin-2-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide
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Structure
Formula
C20H26N6OS
Molecular Weight
398.536
Canonical SMILES
CC(=O)Nc1ncc(CN2CCC3(CCN(C3)c3cncc(n3)C3CC3)C2)s1
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InChI
InChI=1S/C20H26N6OS/c1-14(27)23-19-22-8-16(28-19)11-25-6-4-20(12-25)5-7-26(13-20)18-10-21-9-17(24-18)15-2-3-15/h8-10,15H,2-7,11-13H2,1H3,(H,22,23,27)
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InChIKey
NXYVWDZCNBNGNE-UHFFFAOYSA-N
Physicochemical Property
logP
2.8713
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
74.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 135301762
ChEMBL ID
CHEMBL4440890
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: PT01962, Protein O-GlcNAcase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20.42 nM