General Information of the Compound
Compound ID
CP0440872
Compound Name
2-[4-[[4-[(2,4-dichlorophenyl)sulfonylamino]-2-(2-methylpropyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid
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Structure
Formula
C27H26Cl2N2O6S
Molecular Weight
577.486
Canonical SMILES
COc1cc(CC(O)=O)ccc1Oc1ccc2[nH]c(CC(C)C)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
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InChI
InChI=1S/C27H26Cl2N2O6S/c1-15(2)10-18-14-19-21(30-18)6-8-23(37-22-7-4-16(12-26(32)33)11-24(22)36-3)27(19)31-38(34,35)25-9-5-17(28)13-20(25)29/h4-9,11,13-15,30-31H,10,12H2,1-3H3,(H,32,33)
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InChIKey
IMGRPMCGQQLJQW-UHFFFAOYSA-N
Physicochemical Property
logP
6.902
Rotatable Bonds
10
Heavy Atom Count
38
Polar Areas
117.72
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 90644208
ChEMBL ID
CHEMBL3287083
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)  2
1
IC50 = 62 nM
   TI
   LI
   LO
   TS
2
IC50 = 110 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)  2
1
IC50 = 32 nM
   TI
   LI
   LO
   TS
2
IC50 = 48 nM
   TI
   LI
   LO
   TS