General Information of the Compound
Compound ID
CP0969018
Compound Name
3-((1-chloronaphthalen-2-yloxy)methyl)-2-fluorobenzoic acid
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Structure
Formula
C18H12ClFO3
Molecular Weight
330.742
Canonical SMILES
O=C(O)c1cccc(COc2ccc3ccccc3c2Cl)c1F
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InChI
InChI=1S/C18H12ClFO3/c19-16-13-6-2-1-4-11(13)8-9-15(16)23-10-12-5-3-7-14(17(12)20)18(21)22/h1-9H,10H2,(H,21,22)
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InChIKey
PYQSWCQSMBJKRG-UHFFFAOYSA-N
Physicochemical Property
logP
4.9095
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 155153961
ChEMBL ID
CHEMBL4849759
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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