General Information of the Compound
Compound ID
CP0410130
Compound Name
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
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Structure
Formula
C33H35F3N4O
Molecular Weight
560.664
Canonical SMILES
C[C@H](NC(=O)c1c(CN2CCC(CC2)N(C)C)c(nc2ccccc12)-c1cccc(c1)C(F)(F)F)c1ccccc1
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InChI
InChI=1S/C33H35F3N4O/c1-22(23-10-5-4-6-11-23)37-32(41)30-27-14-7-8-15-29(27)38-31(24-12-9-13-25(20-24)33(34,35)36)28(30)21-40-18-16-26(17-19-40)39(2)3/h4-15,20,22,26H,16-19,21H2,1-3H3,(H,37,41)/t22-/m0/s1
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InChIKey
AKLNKBONZOBENF-QFIPXVFZSA-N
Physicochemical Property
logP
6.9376
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
48.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 137639654
ChEMBL ID
CHEMBL4071019
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: PT04567, Transient receptor potential cation channel subfamily V member 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 320 nM
   TI
   LI
   LO
   TS
Protein ID: PT03081, Transient receptor potential cation channel subfamily V member 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2510 nM
   TI
   LI
   LO
   TS