General Information of the Compound
Compound ID
CP0525627
Compound Name
2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]acetic acid
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Structure
Formula
C23H25N7O3S
Molecular Weight
479.566
Canonical SMILES
CCCCc1c(cnn1-c1ncc(C)c(n1)-c1cccs1)C(=O)NCc1cncn1CC(O)=O
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InChI
InChI=1S/C23H25N7O3S/c1-3-4-6-18-17(22(33)25-11-16-10-24-14-29(16)13-20(31)32)12-27-30(18)23-26-9-15(2)21(28-23)19-7-5-8-34-19/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3,(H,25,33)(H,31,32)
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InChIKey
PSBCZUNMLKUTRI-UHFFFAOYSA-N
Physicochemical Property
logP
3.25292
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
127.82
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: 67391041
ChEMBL ID
CHEMBL2409014
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: PT06102, Probable G-protein coupled receptor 142
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 0.2 nM
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