General Information of the Compound
Compound ID
CP0876737
Compound Name
N-((5-(4-(dimethylamino)benzyl)-1,3,4-oxadiazol-2-yl)methyl)-N-(3-chloro-2-methylphenyl)-4-methylbenzenesulfonamide
    Show/Hide
Structure
Formula
C26H27ClN4O3S
Molecular Weight
511.047
Canonical SMILES
Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccc(N(C)C)cc3)o2)c2cccc(Cl)c2C)cc1
    Show/Hide
InChI
InChI=1S/C26H27ClN4O3S/c1-18-8-14-22(15-9-18)35(32,33)31(24-7-5-6-23(27)19(24)2)17-26-29-28-25(34-26)16-20-10-12-21(13-11-20)30(3)4/h5-15H,16-17H2,1-4H3
    Show/Hide
InChIKey
PWGQWYQNGGUKPC-UHFFFAOYSA-N
Physicochemical Property
logP
5.39214
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
79.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 44432883
ChEMBL ID
CHEMBL439559
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: PT01205, Prostaglandin E2 receptor EP1 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 12.59 nM
   TI
   LI
   LO
   TS
2
Ki = 19.95 nM
   TI
   LI
   LO
   TS