General Information of the Compound
Compound ID
CP0248944
Compound Name
2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid
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Structure
Formula
C24H21N3O4S
Molecular Weight
447.516
Canonical SMILES
Cc1c(CC(O)=O)c(nn1Cc1ccccc1S(=O)(=O)c1ccccc1)-c1ccncc1
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InChI
InChI=1S/C24H21N3O4S/c1-17-21(15-23(28)29)24(18-11-13-25-14-12-18)26-27(17)16-19-7-5-6-10-22(19)32(30,31)20-8-3-2-4-9-20/h2-14H,15-16H2,1H3,(H,28,29)
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InChIKey
XRNSYBJMDSHXLW-UHFFFAOYSA-N
Physicochemical Property
logP
3.76172
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
102.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 71624966
ChEMBL ID
CHEMBL2385113
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 = 4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 66 nM