Details of the Drug

General Information of Drug (ID: DMB8OY6)

Drug Name
2-(4-Methyl-piperazin-1-yl)-quinoline
Synonyms
N-methylquipazine; 2-(4-methylpiperazin-1-yl)quinoline; UNII-0YV1ZIR6S0; 0YV1ZIR6S0; CHEMBL288591; CHEBI:64164; quinoline, 2-(4-methyl-1-piperazinyl)-; 2-(4-Methyl-piperazin-1-yl)-quinoline; Tocris-0566; Lopac-Q-107; Biomol-NT_000084; AC1L1JF3; Oprea1_654246; Lopac0_001000; SCHEMBL606721; BPBio1_001081; DTXSID8043731; CTK6I3065; HOMWNUXPSJQSSU-UHFFFAOYSA-N; MolPort-006-384-975; ZINC403653; 2-(4-Methylpiperazinyl)-quinoline; 1-(2-Quinolyl)-4-methylpiperazine; STK362919; BDBM50053631; AKOS005453926; MCULE-4786527390; CCG-205080
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) 227.3
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H17N3
IUPAC Name
2-(4-methylpiperazin-1-yl)quinoline
Canonical SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C14H17N3/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15-14/h2-7H,8-11H2,1H3
InChIKey
HOMWNUXPSJQSSU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5013
ChEBI ID
CHEMBL288591
CAS Number
28614-26-8
TTD ID
D0G2BS
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Inhibitor [2]
5-HT 3B receptor (HTR3B) TTR6K75 5HT3B_HUMAN Inhibitor [2]
Histamine H3 receptor (H3R) TT9JNIC HRH3_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
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 2-(4-alkylpiperazin-1-yl)quinolines as a new class of imidazole-free histamine H3 receptor antagonists. J Med Chem. 2005 Jan 13;48(1):306-11.
2 Novel potent and selective central 5-HT3 receptor ligands provided with different intrinsic efficacy. 2. Molecular basis of the intrinsic efficacy ... J Med Chem. 1999 May 6;42(9):1556-75.