General Information of the Compound
Compound ID
CP0468695
Compound Name
2-[[6-[[pyridin-3-ylsulfonyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]pyridin-2-yl]amino]acetic acid
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Structure
Formula
C22H21N7O4S
Molecular Weight
479.522
Canonical SMILES
OC(=O)CNc1cccc(CN(Cc2ccc(cc2)-n2cncn2)S(=O)(=O)c2cccnc2)n1
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InChI
InChI=1S/C22H21N7O4S/c30-22(31)12-25-21-5-1-3-18(27-21)14-28(34(32,33)20-4-2-10-23-11-20)13-17-6-8-19(9-7-17)29-16-24-15-26-29/h1-11,15-16H,12-14H2,(H,25,27)(H,30,31)
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InChIKey
OKOOWXRYUXLLAM-UHFFFAOYSA-N
Physicochemical Property
logP
1.9449
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
143.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
34

"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: 44230997
SID: 85250243
ChEMBL ID
CHEMBL4449855
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 = 43 nM
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