Details of the Drug

General Information of Drug (ID: DM5MVF9)

Drug Name
6-nitroquipazine
Synonyms
6-nitroquipazine; 77372-73-7; 6-nitro-2-(piperazin-1-yl)quinoline; 6-Nitro-2-piperazin-1-yl-quinoline; 6-Nitro,2-(1-piperazinyl)quinoline; DU-24565; DU 24565; UNII-28M0X094BH; Quinoline,6-nitro-2-(1-piperazinyl)-; Quinoline, 6-nitro-2-(1-piperazinyl)-; CHEMBL41140; 28M0X094BH; 6-nitro-2-piperazin-1-ylquinoline; 6-Nitro-2-(1-piperazinyl)quinoline maleate salt; Lopac-Q-109; Biomol-NT_000101; AC1L1JF0; AC1Q1XW4; Lopac0_001010; SCHEMBL401156; AC1Q21C2; BPBio1_001389; DTXSID7044001; CTK5E4324; GGDBEAVVGFNWIA-UHFFFAOYSA-N; CHEBI:104164
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 258.279
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H14N4O2
IUPAC Name
6-nitro-2-piperazin-1-ylquinoline
Canonical SMILES
C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2
InChIKey
GGDBEAVVGFNWIA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5012
ChEBI ID
CHEMBL41140
CAS Number
77372-73-7
TTD ID
D0S6PJ
VARIDT ID
DR00921
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Serotonin transporter (SERT) DTT SLC6A4 7.90E-01 0.04 0.14
Serotonin transporter (SERT) DTT SLC6A4 4.98E-01 0.04 0.7
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 5: 2'-Substituted 6-nitroquipazines. Bioorg Med Chem. 2007 May 15;15(10):3499-504.