General Information of the Compound
Compound ID
CP0469761
Compound Name
US9000044, 44
    Show/Hide
Structure
Formula
C26H21ClFNO4S
Molecular Weight
497.975
Canonical SMILES
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(cc1)-c1c(C)c(CC(O)=O)cc2ccc(F)cc12
    Show/Hide
InChI
InChI=1S/C26H21ClFNO4S/c1-15-19(13-25(30)31)12-18-6-9-20(28)14-22(18)26(15)17-7-10-21(11-8-17)34(32,33)29-24-5-3-4-23(27)16(24)2/h3-12,14,29H,13H2,1-2H3,(H,30,31)
    Show/Hide
InChIKey
STMLDSVWAIGLJR-UHFFFAOYSA-N
Physicochemical Property
logP
6.34404
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
83.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
34

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71711507
ChEMBL ID
CHEMBL3667646
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 = 0.9 nM
   TI
   LI
   LO
   TS