Details of the Drug

General Information of Drug (ID: DMED9FL)

Drug Name
2-(4-tosylpiperazin-1-yl)nicotinonitrile
Synonyms
arylsulfonylpiperazine, 27; CHEMBL404148; BDBM32555; MolPort-005-568-142; ZINC23996035; AKOS029603555; MCULE-2636718919; AB00772161-01; Z31097483; 2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 342.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H18N4O2S
IUPAC Name
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=C(C=CC=N3)C#N
InChI
InChI=1S/C17H18N4O2S/c1-14-4-6-16(7-5-14)24(22,23)21-11-9-20(10-12-21)17-15(13-18)3-2-8-19-17/h2-8H,9-12H2,1H3
InChIKey
NYLACAAEFWBUQQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16267445
TTD ID
D03PVF

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.