General Information of the Compound
Compound ID
CP0380963
Compound Name
2-[1-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]isoquinolin-4-yl]acetic acid
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Structure
Formula
C25H17Cl2NO4
Molecular Weight
466.32
Canonical SMILES
OC(=O)Cc1cnc(C(=O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
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InChI
InChI=1S/C25H17Cl2NO4/c26-21-10-5-15(11-22(21)27)14-32-18-8-6-16(7-9-18)25(31)24-20-4-2-1-3-19(20)17(13-28-24)12-23(29)30/h1-11,13H,12,14H2,(H,29,30)
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InChIKey
SZZKJURRVAGVCL-UHFFFAOYSA-N
Physicochemical Property
logP
5.9787
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
76.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 67007255
ChEMBL ID
CHEMBL2023655
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 38 nM
   TI
   LI
   LO
   TS
CL000465 KB-ChR-8-5 Homo sapiens (Human)  1
1
IC50 = 180 nM
   TI
   LI
   LO
   TS