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]
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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: CHEBI:64164
CAS Number: 28614-26-8
TTD ID: D0G2BS

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.