General Information of the Compound
Compound ID
CP0489810
Compound Name
2-[1-[4-(1,3-thiazole-4-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
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Structure
Formula
C22H15N3O4S
Molecular Weight
417.446
Canonical SMILES
OC(=O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cscn3)cc2)c2ccccc12
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InChI
InChI=1S/C22H15N3O4S/c26-19(27)9-14-10-23-20(17-4-2-1-3-16(14)17)21(28)13-5-7-15(8-6-13)25-22(29)18-11-30-12-24-18/h1-8,10-12H,9H2,(H,25,29)(H,26,27)
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InChIKey
ARHSQYCGAQRIMP-UHFFFAOYSA-N
Physicochemical Property
logP
3.8017
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
109.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 72736700
ChEMBL ID
CHEMBL3093610
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 = 67 nM
   TI
   LI
   LO
   TS
CL000465 KB-ChR-8-5 Homo sapiens (Human)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS