Details of the Drug

General Information of Drug (ID: DML5QFZ)

Drug Name

GNF-PF-2857

Synonyms

GNF-PF-2857; CHEMBL217665; ChemDiv1_019259; N-(4-(4-methylpiperazin-1-yl)phenyl)quinolin-4-amine; N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine; AC1NCZHO; Oprea1_484208; SCHEMBL7129284; HMS641L09; ZINC1507915; BDBM50196110; AKOS024359777; MCULE-1778420008; ST50989409; [4-(4-methylpiperazinyl)phenyl]-4-quinolylamine; SR-01000394477; SR-01000394477-1

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)

318.4

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H22N4
IUPAC Name: N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
Canonical SMILES: CN1CCN(CC1)C2=CC=C(C=C2)NC3=CC=NC4=CC=CC=C43
InChI: InChI=1S/C20H22N4/c1-23-12-14-24(15-13-23)17-8-6-16(7-9-17)22-20-10-11-21-19-5-3-2-4-18(19)20/h2-11H,12-15H2,1H3,(H,21,22)
InChIKey: RXXDJBWYJTWSKV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4567175
TTD ID: D0E3OL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-2A (ADRA2A)	TTWG9A4	ADA2A_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-2B (ADRA2B)	TTWM4TY	ADA2B_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-2C (ADRA2C)	TT2NUT5	ADA2C_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Adrenergic receptor alpha-2C (ADRA2C)	DTT	ADRA2C	1.76E-01	-0.06	-0.28

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Structure-activity relationship of quinoline derivatives as potent and selective alpha(2C)-adrenoceptor antagonists. J Med Chem. 2006 Oct 19;49(21):6351-63.