General Information of the Compound
Compound ID
CP0529424
Compound Name
2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-(3-methylphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]acetamide
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Structure
Formula
C29H32F4N4O3S
Molecular Weight
592.659
Canonical SMILES
CC1CCN(CC1)c1nc(ccc1CNC(=O)C(c1cccc(C)c1)c1ccc(NS(C)(=O)=O)c(F)c1)C(F)(F)F
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InChI
InChI=1S/C29H32F4N4O3S/c1-18-11-13-37(14-12-18)27-22(8-10-25(35-27)29(31,32)33)17-34-28(38)26(20-6-4-5-19(2)15-20)21-7-9-24(23(30)16-21)36-41(3,39)40/h4-10,15-16,18,26,36H,11-14,17H2,1-3H3,(H,34,38)
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InChIKey
YUQRQEBCGXLGEH-UHFFFAOYSA-N
Physicochemical Property
logP
5.60402
Rotatable Bonds
8
Heavy Atom Count
41
Polar Areas
91.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
41

"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: 25102898
SID: 56424325
ChEMBL ID
CHEMBL3427109
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  4
1
IC50 = 36.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 86.7 nM
   TI
   LI
   LO
   TS
3
Ki = 0.1 nM
   TI
   LI
   LO
   TS
4
Ki = 0.25 nM
   TI
   LI
   LO
   TS