General Information of the Compound
Compound ID
CP0179417
Compound Name
arylsulfonylpiperazine, 26
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Synonyms
1-(3-nitropyridin-2-yl)-4-tosylpiperazine
1-(4-methylbenzenesulfonyl)-4-(3-nitropyridin-2-yl)piperazine
1-(4-methylphenyl)sulfonyl-4-(3-nitropyridin-2-yl)piperazine
AB00774122-01
AC1PKJ5N
AKOS034151568
BDBM32554
CHEMBL257825
MCULE-2914079043
MolPort-005-603-659
Z31097365
ZINC24082236
arylsulfonylpiperazine, 26
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Structure
Formula
C16H18N4O4S
Molecular Weight
362.411
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1[N+]([O-])=O
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InChI
InChI=1S/C16H18N4O4S/c1-13-4-6-14(7-5-13)25(23,24)19-11-9-18(10-12-19)16-15(20(21)22)3-2-8-17-16/h2-8H,9-12H2,1H3
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InChIKey
JYSIWWVOXFISJK-UHFFFAOYSA-N
Physicochemical Property
logP
1.80912
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
96.65
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 9111347
ChEMBL ID
CHEMBL257825
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 291 nM
Clinical Information about the Compound
Drug 1 ( 1-(3-nitropyridin-2-yl)-4-tosylpiperazine )
Drug Name 1-(3-nitropyridin-2-yl)-4-tosylpiperazine
Target(s)
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)
Inhibitor