General Information of the Compound
Compound ID
CP0392761
Compound Name
2-[3-[3-(5-benzhydryl-2-oxopyridin-1-yl)propyl]phenoxy]propanoic acid
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Structure
Formula
C30H29NO4
Molecular Weight
467.565
Canonical SMILES
CC(Oc1cccc(CCCn2cc(ccc2=O)C(c2ccccc2)c2ccccc2)c1)C(O)=O
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InChI
InChI=1S/C30H29NO4/c1-22(30(33)34)35-27-16-8-10-23(20-27)11-9-19-31-21-26(17-18-28(31)32)29(24-12-4-2-5-13-24)25-14-6-3-7-15-25/h2-8,10,12-18,20-22,29H,9,11,19H2,1H3,(H,33,34)
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InChIKey
UUNFQWIWZKSWEX-UHFFFAOYSA-N
Physicochemical Property
logP
5.5132
Rotatable Bonds
10
Heavy Atom Count
35
Polar Areas
68.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 57401748
ChEMBL ID
CHEMBL1941123
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: PT00301, Chemoattractant receptor-homologous molecule expressed on Th2 cells
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 128 nM
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   LI
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   TS
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 = 17 nM
   TI
   LI
   LO
   TS