General Information of the Compound
Compound ID
CP0260457
Compound Name
2-[3-[2-(2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
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Structure
Formula
C25H25FN2O3
Molecular Weight
420.484
Canonical SMILES
Cc1c(-c2cn(CC(C)(C)C)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(O)=O
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InChI
InChI=1S/C25H25FN2O3/c1-15-23(19-11-16(26)9-10-21(19)28(15)13-22(29)30)20-12-27(14-25(2,3)4)24(31)18-8-6-5-7-17(18)20/h5-12H,13-14H2,1-4H3,(H,29,30)
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InChIKey
PQDMDOPPJQYUJM-UHFFFAOYSA-N
Physicochemical Property
logP
5.20142
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
64.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 57505255
ChEMBL ID
CHEMBL3236951
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 18 nM