General Information of the Compound
Compound ID
CP0466760
Compound Name
3-[4-[2-(3-nitrophenyl)ethynyl]phenyl]propanoic acid
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Structure
Formula
C17H13NO4
Molecular Weight
295.294
Canonical SMILES
OC(=O)CCc1ccc(cc1)C#Cc1cccc(c1)[N+]([O-])=O
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InChI
InChI=1S/C17H13NO4/c19-17(20)11-10-14-6-4-13(5-7-14)8-9-15-2-1-3-16(12-15)18(21)22/h1-7,12H,10-11H2,(H,19,20)
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InChIKey
WZZRPEXBKOTHTN-UHFFFAOYSA-N
Physicochemical Property
logP
3.0118
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
80.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 25150118
SID: 56482356
ChEMBL ID
CHEMBL488396
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
CL000094 1321N1 Homo sapiens (Human)  1
1
EC50 = 58.88 nM
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