General Information of the Compound
Compound ID
CP0430748
Compound Name
4-(Benzylthio)-6-(methylamino)-2-(methylthio)pyrimidine-5-carboxylic Acid
    Show/Hide
Structure
Formula
C14H15N3O2S2
Molecular Weight
321.427
Canonical SMILES
CNc1nc(SC)nc(SCc2ccccc2)c1C(O)=O
    Show/Hide
InChI
InChI=1S/C14H15N3O2S2/c1-15-11-10(13(18)19)12(17-14(16-11)20-2)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,18,19)(H,15,16,17)
    Show/Hide
InChIKey
ZVLJEBDYJCTFKD-UHFFFAOYSA-N
Physicochemical Property
logP
3.2307
Rotatable Bonds
6
Heavy Atom Count
21
Polar Areas
75.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
21

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 46854435
SID: 99243613
ChEMBL ID
CHEMBL1170853
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS