General Information of the Compound
Compound ID
CP0920132
Compound Name
N-((5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl)methyl)-4-chloro-N-(2,3-dichlorophenyl)benzenesulfonamide
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Structure
Formula
C23H18Cl3N3O4S
Molecular Weight
538.84
Canonical SMILES
COc1ccc(Cc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1
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InChI
InChI=1S/C23H18Cl3N3O4S/c1-32-17-9-5-15(6-10-17)13-21-27-28-22(33-21)14-29(20-4-2-3-19(25)23(20)26)34(30,31)18-11-7-16(24)8-12-18/h2-12H,13-14H2,1H3
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InChIKey
LLYRCTBXDPEFFK-UHFFFAOYSA-N
Physicochemical Property
logP
6.0247
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: 44432910
ChEMBL ID
CHEMBL233134
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 = 19.95 nM
   TI
   LI
   LO
   TS
2
Ki = 63.1 nM
   TI
   LI
   LO
   TS