General Information of the Compound
Compound ID
CP0337477
Compound Name
2-(5-nitrobiphenyl-2-yloxy)acetic acid
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Structure
Formula
C14H11NO5
Molecular Weight
273.244
Canonical SMILES
OC(=O)COc1ccc(cc1-c1ccccc1)[N+]([O-])=O
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InChI
InChI=1S/C14H11NO5/c16-14(17)9-20-13-7-6-11(15(18)19)8-12(13)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
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InChIKey
AWOLOLKCVZPBPS-UHFFFAOYSA-N
Physicochemical Property
logP
2.7252
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
89.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 11818138
SID: 16934045
ChEMBL ID
CHEMBL1778612
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 178 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 251 nM