Details of the Drug

General Information of Drug (ID: DMOBC0F)

Drug Name
4-Benzyl-6-nitro-2-piperazin-1-yl-quinoline
Synonyms CHEMBL422203; 4-Benzyl-6-nitro-2-piperazin-1-yl-quinoline; BDBM50110580
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) 348.4
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H20N4O2
IUPAC Name
4-benzyl-6-nitro-2-piperazin-1-ylquinoline
Canonical SMILES
C1CN(CCN1)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=C2)CC4=CC=CC=C4
InChI
InChI=1S/C20H20N4O2/c25-24(26)17-6-7-19-18(14-17)16(12-15-4-2-1-3-5-15)13-20(22-19)23-10-8-21-9-11-23/h1-7,13-14,21H,8-12H2
InChIKey
SOYBGJFHGGERLE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44379687
TTD ID
D09NVT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serotonin transporter (SERT) TT3ROYC SC6A4_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
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Syntheses and binding affinities of 6-nitroquipazine analogues for serotonin transporter. Part 2: 4-substituted 6-nitroquipazines. Bioorg Med Chem Lett. 2002 Mar 11;12(5):811-5.