General Information of the Compound
Compound ID
CP0052915
Compound Name
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid
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Structure
Formula
C24H21F6N3O3
Molecular Weight
513.438
Canonical SMILES
CCN(Cc1cc(ccc1-c1cn(CC(O)=O)c2ccc(nc12)C(F)(F)F)C(F)(F)F)C(=O)C1CC1
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InChI
InChI=1S/C24H21F6N3O3/c1-2-32(22(36)13-3-4-13)10-14-9-15(23(25,26)27)5-6-16(14)17-11-33(12-20(34)35)18-7-8-19(24(28,29)30)31-21(17)18/h5-9,11,13H,2-4,10,12H2,1H3,(H,34,35)
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InChIKey
STKYUESDCUPRRF-UHFFFAOYSA-N
Physicochemical Property
logP
5.584
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
75.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 71482786
SID: 163456365
ChEMBL ID
CHEMBL3343114
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 = 15 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 82 nM