General Information of the Compound
Compound ID
CP0963587
Compound Name
(4-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)benzamido)methanesulfonic acid
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Structure
Formula
C16H13ClF3NO5S
Molecular Weight
423.796
Canonical SMILES
O=C(NCS(=O)(=O)O)c1ccc(COc2ccc(C(F)(F)F)cc2Cl)cc1
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InChI
InChI=1S/C16H13ClF3NO5S/c17-13-7-12(16(18,19)20)5-6-14(13)26-8-10-1-3-11(4-2-10)15(22)21-9-27(23,24)25/h1-7H,8-9H2,(H,21,22)(H,23,24,25)
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InChIKey
GKSMJGIEGAPATI-UHFFFAOYSA-N
Physicochemical Property
logP
3.5129
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
92.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 155154009
ChEMBL ID
CHEMBL4857124
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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