General Information of the Compound
Compound ID
CP0966919
Compound Name
6-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)-3-fluoropicolinic acid
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Structure
Formula
C14H8ClF4NO3
Molecular Weight
349.667
Canonical SMILES
O=C(O)c1nc(COc2ccc(C(F)(F)F)cc2Cl)ccc1F
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InChI
InChI=1S/C14H8ClF4NO3/c15-9-5-7(14(17,18)19)1-4-11(9)23-6-8-2-3-10(16)12(20-8)13(21)22/h1-5H,6H2,(H,21,22)
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InChIKey
KINHXPWGYKBIQA-UHFFFAOYSA-N
Physicochemical Property
logP
4.1701
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
59.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 155153962
ChEMBL ID
CHEMBL4872366
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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   LI
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