General Information of the Compound
Compound ID
CP0476749
Compound Name
3-[4-[[3-(2,5-difluorophenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid
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Structure
Formula
C22H14F2O3
Molecular Weight
364.347
Canonical SMILES
OC(=O)C#Cc1ccc(OCc2cccc(c2)-c2cc(F)ccc2F)cc1
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InChI
InChI=1S/C22H14F2O3/c23-18-7-10-21(24)20(13-18)17-3-1-2-16(12-17)14-27-19-8-4-15(5-9-19)6-11-22(25)26/h1-5,7-10,12-13H,14H2,(H,25,26)
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InChIKey
CTDPWPVKPNYHBE-UHFFFAOYSA-N
Physicochemical Property
logP
4.6469
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 145980380
ChEMBL ID
CHEMBL4281137
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: PT02793, Free fatty acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
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