General Information of the Compound
Compound ID
CP0388950
Compound Name
N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxybenzamide
    Show/Hide
Structure
Formula
C22H19ClN2O3
Molecular Weight
394.858
Canonical SMILES
COc1ccccc1C(=O)N\N=C\c1cc(Cc2ccccc2Cl)ccc1O
    Show/Hide
InChI
InChI=1S/C22H19ClN2O3/c1-28-21-9-5-3-7-18(21)22(27)25-24-14-17-13-15(10-11-20(17)26)12-16-6-2-4-8-19(16)23/h2-11,13-14,26H,12H2,1H3,(H,25,27)/b24-14+
    Show/Hide
InChIKey
ALEUULBCAKDXEM-ZVHZXABRSA-N
Physicochemical Property
logP
4.4089
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
70.92
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 135906278
ChEMBL ID
CHEMBL3604186
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
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 4500 nM
   TI
   LI
   LO
   TS