General Information of the Compound
Compound ID
CP0943457
Compound Name
3-((2-chloro-4-(trifluoromethoxy)phenoxy)methyl)-5-fluorobenzoic acid
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Structure
Formula
C15H9ClF4O4
Molecular Weight
364.678
Canonical SMILES
O=C(O)c1cc(F)cc(COc2ccc(OC(F)(F)F)cc2Cl)c1
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InChI
InChI=1S/C15H9ClF4O4/c16-12-6-11(24-15(18,19)20)1-2-13(12)23-7-8-3-9(14(21)22)5-10(17)4-8/h1-6H,7H2,(H,21,22)
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InChIKey
GQIPPSPHKRUGFH-UHFFFAOYSA-N
Physicochemical Property
logP
4.6549
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
55.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
24

"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).

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PubChem ID
CID: 155153987
ChEMBL ID
CHEMBL4875200
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)  1
1
IC50 = 100 nM
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