Details of the Drug

General Information of Drug (ID: DMYH9M0)

Drug Name

1-(3-methylpyridin-2-yl)-4-tosylpiperazine

Synonyms

arylsulfonylpiperazine, 24; CHEMBL257782

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

331.4

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H21N3O2S
IUPAC Name: 1-(4-methylphenyl)sulfonyl-4-(3-methylpyridin-2-yl)piperazine
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=C(C=CC=N3)C
InChI: InChI=1S/C17H21N3O2S/c1-14-5-7-16(8-6-14)23(21,22)20-12-10-19(11-13-20)17-15(2)4-3-9-18-17/h3-9H,10-13H2,1-2H3
InChIKey: VJVLLYXNCKJIIY-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	TTN7BL9	DHI1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	DTT	HSD11B1	2.03E-01	-0.01	-0.08

Molecular Expression Atlas (MEA)

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References

1	Discovery and initial SAR of arylsulfonylpiperazine inhibitors of 11beta-hydroxysteroid dehydrogenase type 1 (11beta-HSD1). Bioorg Med Chem Lett. 2008 Jun 15;18(12):3513-6.