Details of the Drug

General Information of Drug (ID: DMC8D4R)

Drug Name

4-Iodo-6-nitro-2-piperazin-1-yl-quinoline

Synonyms

CHEMBL167475; 4-Iodo-6-nitro-2-piperazin-1-yl-quinoline; SCHEMBL6365240; BDBM50110579

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)

384.17

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H13IN4O2
IUPAC Name: 4-iodo-6-nitro-2-piperazin-1-ylquinoline
Canonical SMILES: C1CN(CCN1)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=C2)I
InChI: InChI=1S/C13H13IN4O2/c14-11-8-13(17-5-3-15-4-6-17)16-12-2-1-9(18(19)20)7-10(11)12/h1-2,7-8,15H,3-6H2
InChIKey: ABNBXDNNSDJWKN-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.