General Information of the Compound
Compound ID
CP0073585
Compound Name
1-[3-(2-Naphthylsulfonyl)-1H-indazol-5-yl]piperidin-4-amine
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Structure
Formula
C22H22N4O2S
Molecular Weight
406.511
Canonical SMILES
NC1CCN(CC1)c1ccc2[nH]nc(c2c1)S(=O)(=O)c1ccc2ccccc2c1
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InChI
InChI=1S/C22H22N4O2S/c23-17-9-11-26(12-10-17)18-6-8-21-20(14-18)22(25-24-21)29(27,28)19-7-5-15-3-1-2-4-16(15)13-19/h1-8,13-14,17H,9-12,23H2,(H,24,25)
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InChIKey
OYOYEIIOGFLVQY-UHFFFAOYSA-N
Physicochemical Property
logP
3.4764
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
92.08
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 25123011
SID: 56447200
ChEMBL ID
CHEMBL603483
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: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1362 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 = 88.9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 18.22 nM