General Information of the Compound
Compound ID
CP0539258
Compound Name
2-(1,3-benzodioxol-5-yl)-N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]propanamide
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Structure
Formula
C21H17ClF3N3O3
Molecular Weight
451.832
Canonical SMILES
CC(C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(F)(F)F)c1ccc2OCOc2c1
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InChI
InChI=1S/C21H17ClF3N3O3/c1-12(13-5-6-17-18(7-13)31-11-30-17)20(29)26-10-16-9-19(21(23,24)25)27-28(16)15-4-2-3-14(22)8-15/h2-9,12H,10-11H2,1H3,(H,26,29)
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InChIKey
JSYWPVYDHGFCAX-UHFFFAOYSA-N
Physicochemical Property
logP
4.6931
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
65.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 156021796
ChEMBL ID
CHEMBL4648969
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)  1
1
Ki = 11.2 nM
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