General Information of the Compound
Compound ID
CP0057623
Compound Name
2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
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Structure
Formula
C23H18F3N3O3
Molecular Weight
441.409
Canonical SMILES
Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(O)=O
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InChI
InChI=1S/C23H18F3N3O3/c1-13-18(19-8-15(24)4-6-21(19)28(13)12-23(31)32)10-17-5-7-22(30)29(27-17)11-14-2-3-16(25)9-20(14)26/h2-9H,10-12H2,1H3,(H,31,32)
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InChIKey
ZTPOWDSDKMQVBU-UHFFFAOYSA-N
Physicochemical Property
logP
3.64742
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
77.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 52920263
SID: 123057375
ChEMBL ID
CHEMBL2204469
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)  2
1
IC50 = 2 nM
   TI
   LI
   LO
   TS
2
IC50 = 3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.8 nM
2 IC50 = 1.2 nM