General Information of the Compound
Compound ID
CP0961162
Compound Name
N-(2-(4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl)-5-(methylsulfonyl)phenyl)-1-(2-fluoroethyl)-3-methoxy-1H-pyrazole-4-carboxamide
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Structure
Formula
C26H30F2N4O6S
Molecular Weight
564.611
Canonical SMILES
COc1ccc(OC2CCN(c3ccc(S(C)(=O)=O)cc3NC(=O)c3cn(CCF)nc3OC)CC2)c(F)c1
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InChI
InChI=1S/C26H30F2N4O6S/c1-36-18-4-7-24(21(28)14-18)38-17-8-11-31(12-9-17)23-6-5-19(39(3,34)35)15-22(23)29-25(33)20-16-32(13-10-27)30-26(20)37-2/h4-7,14-17H,8-13H2,1-3H3,(H,29,33)
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InChIKey
OMUQQRJCAXCTKA-UHFFFAOYSA-N
Physicochemical Property
logP
3.7125
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
111.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
39

"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: 151352667
ChEMBL ID
CHEMBL4436539
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: PT06269, G-protein coupled receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 63.1 nM
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