Details of the Drug

General Information of Drug (ID: DMPYIA3)

Drug Name

GNF-PF-4453

Synonyms

GNF-Pf-4453; TCMDC-125689; 4-{[3-(3,5-dimethylpiperidin-1-yl)propyl]amino}-N-(3-methoxyphenyl)-3-nitrobenzamide; MLS000689410; CHEMBL579424; MolPort-007-928-102; HMS2706G13; AKOS021653715; AKOS002143414; MCULE-1668730596; SMR000311209; SR-01000581321

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): 1

Molecular Weight (mw)

440.5

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H32N4O4
IUPAC Name: 4-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
Canonical SMILES: CC1CC(CN(C1)CCCNC2=C(C=C(C=C2)C(=O)NC3=CC(=CC=C3)OC)[N+](=O)[O-])C
InChI: InChI=1S/C24H32N4O4/c1-17-12-18(2)16-27(15-17)11-5-10-25-22-9-8-19(13-23(22)28(30)31)24(29)26-20-6-4-7-21(14-20)32-3/h4,6-9,13-14,17-18,25H,5,10-12,15-16H2,1-3H3,(H,26,29)
InChIKey: LRAMWMMVZIGQPU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16194189
TTD ID: D0G0HK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calpain-2 (CAPN2)	TTG5QB7	CAN2_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
Calpain-2 (CAPN2)	DTT	CAPN2	5.15E-14	0.35	1.04

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.