General Information of the Compound
Compound ID
CP0412969
Compound Name
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(hydroxymethyl)benzoate
    Show/Hide
Structure
Formula
C17H14F3NO4
Molecular Weight
353.296
Canonical SMILES
OCc1ccc(cc1)C(=O)OCC(=O)Nc1cccc(c1)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C17H14F3NO4/c18-17(19,20)13-2-1-3-14(8-13)21-15(23)10-25-16(24)12-6-4-11(9-22)5-7-12/h1-8,22H,9-10H2,(H,21,23)
    Show/Hide
InChIKey
SFWLMMSHFJHLQJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.9932
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
75.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 2517470
ChEMBL ID
CHEMBL4535656
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: PT01390, BDNF/NT-3 growth factors receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 20000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00934, High affinity nerve growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 10050.9 nM
   TI
   LI
   LO
   TS