Details of the Drug

General Information of Drug (ID: DM183RV)

Drug Name

GNF-PF-1399

Synonyms

GNF-PF-2708; GNF-PF-4643

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

380.27

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C17H21IN2
IUPAC Name: 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline;iodide
Canonical SMILES: CC[N+]1=CC=CC=C1C=CC2=CC=C(C=C2)N(C)C.[I-]
InChI: InChI=1S/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKey: AMAXNNVXIBDEMV-UHFFFAOYSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Signal transducer and activator of transcription 3 (STAT3)	TTH8FZW	STAT3_HUMAN	Inhibitor	[1]

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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
Signal transducer and activator of transcription 3 (STAT3)	DTT	STAT3	6.50E-03	-0.12	-0.21

Molecular Expression Atlas (MEA)

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References

1	In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.