General Information of the Compound
Compound ID
CP0459722
Compound Name
2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid
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Structure
Formula
C34H35NO5
Molecular Weight
537.656
Canonical SMILES
COc1ccc(cc1)C(=O)N(CCCc1cccc(OCC(O)=O)c1)CCC(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C34H35NO5/c1-39-30-19-17-29(18-20-30)34(38)35(22-9-11-26-10-8-16-31(24-26)40-25-33(36)37)23-21-32(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-8,10,12-20,24,32H,9,11,21-23,25H2,1H3,(H,36,37)
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InChIKey
LNXLQFQNRWWWLC-UHFFFAOYSA-N
Physicochemical Property
logP
6.4558
Rotatable Bonds
14
Heavy Atom Count
40
Polar Areas
76.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
40

"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: 56951184
SID: 135658038
ChEMBL ID
CHEMBL1941129
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 = 17 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 = 5.5 nM
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