General Information of the Compound
Compound ID
CP0930959
Compound Name
3-((2,4-dichlorophenoxy)methyl)-2-fluorobenzoic acid
    Show/Hide
Structure
Formula
C14H9Cl2FO3
Molecular Weight
315.127
Canonical SMILES
O=C(O)c1cccc(COc2ccc(Cl)cc2Cl)c1F
    Show/Hide
InChI
InChI=1S/C14H9Cl2FO3/c15-9-4-5-12(11(16)6-9)20-7-8-2-1-3-10(13(8)17)14(18)19/h1-6H,7H2,(H,18,19)
    Show/Hide
InChIKey
WLYBGBUFHMNRTJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.4097
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
20

"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: 107119671
ChEMBL ID
CHEMBL4852376
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: PT06353, Mas-related G-protein coupled receptor member X4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  4
1
IC50 = 27 nM
   TI
   LI
   LO
   TS
2
IC50 = 55 nM
   TI
   LI
   LO
   TS
3
IC50 = 81 nM
   TI
   LI
   LO
   TS
4
IC50 < 100 nM
   TI
   LI
   LO
   TS