General Information of the Compound
Compound ID
CP0036764
Compound Name
2-(4,6-Bis(isopentyloxy)pyrimidin-2-ylthio)hexanoic acid
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Structure
Formula
C20H34N2O4S
Molecular Weight
398.569
Canonical SMILES
CCCCC(Sc1nc(OCCC(C)C)cc(OCCC(C)C)n1)C(O)=O
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InChI
InChI=1S/C20H34N2O4S/c1-6-7-8-16(19(23)24)27-20-21-17(25-11-9-14(2)3)13-18(22-20)26-12-10-15(4)5/h13-16H,6-12H2,1-5H3,(H,23,24)
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InChIKey
NXNTUEAGQHEFGJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.0619
Rotatable Bonds
14
Heavy Atom Count
27
Polar Areas
81.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 46838058
SID: 99221314
ChEMBL ID
CHEMBL1172002
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: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 11000 nM
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