General Information of the Compound
Compound ID
CP0396487
Compound Name
N-[[2-(3,5-dimethylcyclohexyl)oxy-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
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Structure
Formula
C25H31F4N3O4S
Molecular Weight
545.599
Canonical SMILES
CC(C(=O)NCc1ccc(nc1OC1CC(C)CC(C)C1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
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InChI
InChI=1S/C25H31F4N3O4S/c1-14-9-15(2)11-19(10-14)36-24-18(6-8-22(31-24)25(27,28)29)13-30-23(33)16(3)17-5-7-21(20(26)12-17)32-37(4,34)35/h5-8,12,14-16,19,32H,9-11,13H2,1-4H3,(H,30,33)
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InChIKey
SIZPLSFHUZQYRB-UHFFFAOYSA-N
Physicochemical Property
logP
5.2344
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
97.39
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 67439540
ChEMBL ID
CHEMBL2385242
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: PT02183, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
IC50 = 174 nM
   TI
   LI
   LO
   TS
2
Ki = 3 nM
   TI
   LI
   LO
   TS