General Information of the Compound
Compound ID
CP0482824
Compound Name
2-[[6-[[[4-(1-ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]pyridin-2-yl]amino]acetic acid
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Structure
Formula
C26H30N4O4S
Molecular Weight
494.617
Canonical SMILES
CCC1(CCC1)c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2cccnc2)cc1
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InChI
InChI=1S/C26H30N4O4S/c1-2-26(13-5-14-26)21-11-9-20(10-12-21)18-30(35(33,34)23-7-4-15-27-16-23)19-22-6-3-8-24(29-22)28-17-25(31)32/h3-4,6-12,15-16H,2,5,13-14,17-19H2,1H3,(H,28,29)(H,31,32)
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InChIKey
XZECEGGYSLNIAK-UHFFFAOYSA-N
Physicochemical Property
logP
4.1959
Rotatable Bonds
11
Heavy Atom Count
35
Polar Areas
112.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 53260293
SID: 124401610
ChEMBL ID
CHEMBL4594090
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 = 13 nM
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