General Information of the Compound
Compound ID
CP0491156
Compound Name
4-(2-(2,4-dichlorophenylsulfonamido)-4-(ethylcarbamoyl)phenoxy)-3-methoxybenzoic acid
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Structure
Formula
C23H20Cl2N2O7S
Molecular Weight
539.393
Canonical SMILES
CCNC(=O)c1ccc(Oc2ccc(cc2OC)C(O)=O)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
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InChI
InChI=1S/C23H20Cl2N2O7S/c1-3-26-22(28)13-4-7-18(34-19-8-5-14(23(29)30)11-20(19)33-2)17(10-13)27-35(31,32)21-9-6-15(24)12-16(21)25/h4-12,27H,3H2,1-2H3,(H,26,28)(H,29,30)
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InChIKey
ZIUDTBKQKWMUPM-UHFFFAOYSA-N
Physicochemical Property
logP
5.043
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
131.03
Hydrogen Bond Donor Count
3
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).

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PubChem ID
CID: 45486045
ChEMBL ID
CHEMBL570205
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: PT01054, Prostaglandin D2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS