General Information of the Compound
Compound ID
CP0918609
Compound Name
N-((5-(3-chlorobenzyl)-1,3,4-oxadiazol-2-yl)methyl)-N-(3-chloro-2-methylphenyl)-4-methylbenzenesulfonamide
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Structure
Formula
C24H21Cl2N3O3S
Molecular Weight
502.423
Canonical SMILES
Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3cccc(Cl)c3)o2)c2cccc(Cl)c2C)cc1
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InChI
InChI=1S/C24H21Cl2N3O3S/c1-16-9-11-20(12-10-16)33(30,31)29(22-8-4-7-21(26)17(22)2)15-24-28-27-23(32-24)14-18-5-3-6-19(25)13-18/h3-13H,14-15H2,1-2H3
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InChIKey
URTATTOLXWDYJE-UHFFFAOYSA-N
Physicochemical Property
logP
5.97954
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
76.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 44432905
ChEMBL ID
CHEMBL232924
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 = 158.49 nM
   TI
   LI
   LO
   TS
2
Ki = 1995.26 nM
   TI
   LI
   LO
   TS