General Information of the Compound
Compound ID
CP0559094
Compound Name
US9290454, 2.1
    Show/Hide
Structure
Formula
C26H20F2N2O4
Molecular Weight
462.452
Canonical SMILES
C[C@@H](NC(=O)c1ccc2c(c1)cc(CC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C26H20F2N2O4/c1-15(16-2-5-19(27)6-3-16)29-25(33)17-4-11-23-18(12-17)13-22(14-24(31)32)30(26(23)34)21-9-7-20(28)8-10-21/h2-13,15H,14H2,1H3,(H,29,33)(H,31,32)/t15-/m1/s1
    Show/Hide
InChIKey
ALNYGGOIUJUKCH-OAHLLOKOSA-N
Physicochemical Property
logP
4.387
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
88.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 90094966
ChEMBL ID
CHEMBL3938068
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 4920 nM
   TI
   LI
   LO
   TS