General Information of the Compound
Compound ID
CP0920137
Compound Name
N-((5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl)methyl)-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide
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Structure
Formula
C24H21Cl2N3O4S
Molecular Weight
518.422
Canonical SMILES
COc1ccc(Cc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C)cc3)o2)cc1
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InChI
InChI=1S/C24H21Cl2N3O4S/c1-16-6-12-19(13-7-16)34(30,31)29(21-5-3-4-20(25)24(21)26)15-23-28-27-22(33-23)14-17-8-10-18(32-2)11-9-17/h3-13H,14-15H2,1-2H3
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InChIKey
SWYFZNLXDYHHRL-UHFFFAOYSA-N
Physicochemical Property
logP
5.67972
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
85.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 44432878
ChEMBL ID
CHEMBL399614
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 = 7.943 nM
   TI
   LI
   LO
   TS
2
Ki = 39.81 nM
   TI
   LI
   LO
   TS