General Information of the Compound
Compound ID
CP0501817
Compound Name
4-Methoxy-N-{3-[4-(p-fluorophenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
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Structure
Formula
C20H26FN3O3S
Molecular Weight
407.511
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)NCCCN1CCN(CC1)c1ccc(F)cc1
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InChI
InChI=1S/C20H26FN3O3S/c1-27-19-7-9-20(10-8-19)28(25,26)22-11-2-12-23-13-15-24(16-14-23)18-5-3-17(21)4-6-18/h3-10,22H,2,11-16H2,1H3
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InChIKey
ZHZAXFCAXCANQE-UHFFFAOYSA-N
Physicochemical Property
logP
2.3249
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 42389467
SID: 81074246
ChEMBL ID
CHEMBL493816
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 39 nM
   TI
   LI
   LO
   TS
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 = 74 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 = 4886 nM
   TI
   LI
   LO
   TS
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 10000 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 = 47 nM
   TI
   LI
   LO
   TS