General Information of the Compound
Compound ID
CP0943516
Compound Name
5-(3-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)phenyl)-3-methyl-1,2,4-oxadiazole
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Structure
Formula
C17H12ClF3N2O2
Molecular Weight
368.742
Canonical SMILES
Cc1noc(-c2cccc(COc3ccc(C(F)(F)F)cc3Cl)c2)n1
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InChI
InChI=1S/C17H12ClF3N2O2/c1-10-22-16(25-23-10)12-4-2-3-11(7-12)9-24-15-6-5-13(8-14(15)18)17(19,20)21/h2-8H,9H2,1H3
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InChIKey
QXDGYDCQAGKHFB-UHFFFAOYSA-N
Physicochemical Property
logP
5.29622
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
48.15
Hydrogen Bond Donor Count
0
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).

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PubChem ID
CID: 155145971
ChEMBL ID
CHEMBL4859140
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 < 2500 nM
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