General Information of the Compound
Compound ID
CP0446106
Compound Name
2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydroxy-1-methylbenzimidazole-5-carboxamide
    Show/Hide
Structure
Formula
C22H14ClF5N4O3
Molecular Weight
512.822
Canonical SMILES
Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cc(F)cc(c3)C(F)(F)F)c(O)c(O)c12
    Show/Hide
InChI
InChI=1S/C22H14ClF5N4O3/c1-32-17-15(30-21(32)31-16-13(23)3-2-4-14(16)25)8-12(18(33)19(17)34)20(35)29-11-6-9(22(26,27)28)5-10(24)7-11/h2-8,33-34H,1H3,(H,29,35)(H,30,31)
    Show/Hide
InChIKey
WDNJJELQJOIUAW-UHFFFAOYSA-N
Physicochemical Property
logP
5.9308
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
99.41
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 134139870
ChEMBL ID
CHEMBL3920280
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 10.79 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 > 8000 nM
   TI
   LI
   LO
   TS