General Information of the Compound
Compound ID
CP0371722
Compound Name
N-(cyclopropylmethyl)-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]quinoline-8-sulfonamide
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Structure
Formula
C27H31F3N4O2S
Molecular Weight
532.632
Canonical SMILES
FC(F)(F)c1cccc(c1)N1CCN(CCCN(CC2CC2)S(=O)(=O)c2cccc3cccnc23)CC1
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InChI
InChI=1S/C27H31F3N4O2S/c28-27(29,30)23-7-2-8-24(19-23)33-17-15-32(16-18-33)13-4-14-34(20-21-10-11-21)37(35,36)25-9-1-5-22-6-3-12-31-26(22)25/h1-3,5-9,12,19,21H,4,10-11,13-18,20H2
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InChIKey
MOHNVYNDWAHEEY-UHFFFAOYSA-N
Physicochemical Property
logP
4.8666
Rotatable Bonds
9
Heavy Atom Count
37
Polar Areas
56.75
Hydrogen Bond Donor Count
0
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: 46232861
ChEMBL ID
CHEMBL602878
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 75 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 694 nM
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 6.3 nM
   TI
   LI
   LO
   TS