Details of the Drug

General Information of Drug (ID: DMCEG6V)

Drug Name

6-Nitro-4-phenyl-2-piperazin-1-yl-quinoline

Synonyms

CHEMBL167487; 6-Nitro-4-phenyl-2-piperazin-1-yl-quinoline; BDBM50110575

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)

334.4

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H18N4O2
IUPAC Name: 6-nitro-4-phenyl-2-piperazin-1-ylquinoline
Canonical SMILES: C1CN(CCN1)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=C2)C4=CC=CC=C4
InChI: InChI=1S/C19H18N4O2/c24-23(25)15-6-7-18-17(12-15)16(14-4-2-1-3-5-14)13-19(21-18)22-10-8-20-9-11-22/h1-7,12-13,20H,8-11H2
InChIKey: VABDCPDEFUPFHF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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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.