General Information of the Compound
Compound ID
CP0483434
Compound Name
3-[4-[[2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]oxy]phenyl]hex-4-ynoic acid
    Show/Hide
Structure
Formula
C26H25NO3S
Molecular Weight
431.557
Canonical SMILES
CC#CC(CC(O)=O)c1ccc(OC2CCCc3nc(sc23)-c2ccc(C)cc2)cc1
    Show/Hide
InChI
InChI=1S/C26H25NO3S/c1-3-5-20(16-24(28)29)18-12-14-21(15-13-18)30-23-7-4-6-22-25(23)31-26(27-22)19-10-8-17(2)9-11-19/h8-15,20,23H,4,6-7,16H2,1-2H3,(H,28,29)
    Show/Hide
InChIKey
RDGSLINMZIQBIF-UHFFFAOYSA-N
Physicochemical Property
logP
6.15652
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
59.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 54583582
ChEMBL ID
CHEMBL1777872
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: PT02793, Free fatty acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 51 nM
   TI
   LI
   LO
   TS
2
IC50 = 23 nM
   TI
   LI
   LO
   TS
Protein ID: PT04613, Free fatty acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 100 nM
   TI
   LI
   LO
   TS