General Information of the Compound
Compound ID
CP0969020
Compound Name
2-(4-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)benzamido)ethanesulfonic acid
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Structure
Formula
C17H15ClF3NO5S
Molecular Weight
437.823
Canonical SMILES
O=C(NCCS(=O)(=O)O)c1ccc(COc2ccc(C(F)(F)F)cc2Cl)cc1
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InChI
InChI=1S/C17H15ClF3NO5S/c18-14-9-13(17(19,20)21)5-6-15(14)27-10-11-1-3-12(4-2-11)16(23)22-7-8-28(24,25)26/h1-6,9H,7-8,10H2,(H,22,23)(H,24,25,26)
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InChIKey
IQJAEAUVRZQGPT-UHFFFAOYSA-N
Physicochemical Property
logP
3.5554
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
92.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 156048221
ChEMBL ID
CHEMBL4875343
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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