General Information of the Compound
Compound ID
CP0394034
Compound Name
2-[[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridin-2-yl]amino]acetic acid
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Structure
Formula
C25H23N5O4S
Molecular Weight
489.557
Canonical SMILES
OC(=O)CNc1cccc(CN(Cc2ccc(cc2)-c2ccccn2)S(=O)(=O)c2cccnc2)n1
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InChI
InChI=1S/C25H23N5O4S/c31-25(32)16-28-24-8-3-5-21(29-24)18-30(35(33,34)22-6-4-13-26-15-22)17-19-9-11-20(12-10-19)23-7-1-2-14-27-23/h1-15H,16-18H2,(H,28,29)(H,31,32)
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InChIKey
GIAMIBQDBOVHFC-UHFFFAOYSA-N
Physicochemical Property
logP
3.4262
Rotatable Bonds
10
Heavy Atom Count
35
Polar Areas
125.38
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 44230722
SID: 85249974
ChEMBL ID
CHEMBL4467099
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: PT00948, Prostaglandin E2 receptor EP2 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1.6 nM
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