General Information of the Compound
Compound ID
CP0476535
Compound Name
4-[3-[3-(5-benzhydryl-2-oxopyridin-1-yl)propyl]phenoxy]butanoic acid
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Structure
Formula
C31H31NO4
Molecular Weight
481.592
Canonical SMILES
OC(=O)CCCOc1cccc(CCCn2cc(ccc2=O)C(c2ccccc2)c2ccccc2)c1
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InChI
InChI=1S/C31H31NO4/c33-29-19-18-27(31(25-12-3-1-4-13-25)26-14-5-2-6-15-26)23-32(29)20-8-11-24-10-7-16-28(22-24)36-21-9-17-30(34)35/h1-7,10,12-16,18-19,22-23,31H,8-9,11,17,20-21H2,(H,34,35)
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InChIKey
YSAWWZIJDSCHNC-UHFFFAOYSA-N
Physicochemical Property
logP
5.9049
Rotatable Bonds
12
Heavy Atom Count
36
Polar Areas
68.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 57390357
ChEMBL ID
CHEMBL1941126
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 = 99 nM
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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 = 11 nM
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   LI
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