General Information of the Compound
Compound ID
CP0946544
Compound Name
N-(5-cyano-2-(4-(2,4-difluorophenoxy)piperidin-1-yl)phenyl)-2-methoxy-3,6-dimethylbenzamide
    Show/Hide
Structure
Formula
C28H27F2N3O3
Molecular Weight
491.538
Canonical SMILES
COc1c(C)ccc(C)c1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
    Show/Hide
InChI
InChI=1S/C28H27F2N3O3/c1-17-4-5-18(2)27(35-3)26(17)28(34)32-23-14-19(16-31)6-8-24(23)33-12-10-21(11-13-33)36-25-9-7-20(29)15-22(25)30/h4-9,14-15,21H,10-13H2,1-3H3,(H,32,34)
    Show/Hide
InChIKey
OZBVOBUHSASZDT-UHFFFAOYSA-N
Physicochemical Property
logP
5.76202
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
74.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 153518605
ChEMBL ID
CHEMBL4541736
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: PT06269, G-protein coupled receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 3162.28 nM
   TI
   LI
   LO
   TS