General Information of the Compound
Compound ID
CP0962376
Compound Name
3-((2-chloro-4-(trifluoromethyl)phenyl)ethynyl)-5-cyanobenzoic acid
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Structure
Formula
C17H7ClF3NO2
Molecular Weight
349.695
Canonical SMILES
N#Cc1cc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
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InChI
InChI=1S/C17H7ClF3NO2/c18-15-8-14(17(19,20)21)4-3-12(15)2-1-10-5-11(9-22)7-13(6-10)16(23)24/h3-8H,(H,23,24)
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InChIKey
SDUVMNSAFKVCEC-UHFFFAOYSA-N
Physicochemical Property
logP
4.32848
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
61.09
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 155146040
ChEMBL ID
CHEMBL4856356
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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