Details of the Drug

General Information of Drug (ID: DM37ORC)

Drug Name

GNF-PF-826

Synonyms

GNF-Pf-826; AC1M65LM; CHEMBL599946; N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide; HMS2671P22; MCULE-4006851150

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)

410.5

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H14N2O4S2
IUPAC Name: N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
Canonical SMILES: C1=CC=C2C(=C1)C(=NS(=O)(=O)C3=CC=CS3)C=C(C2=O)NC4=CC=C(C=C4)O
InChI: InChI=1S/C20H14N2O4S2/c23-14-9-7-13(8-10-14)21-18-12-17(15-4-1-2-5-16(15)20(18)24)22-28(25,26)19-6-3-11-27-19/h1-12,21,23H
InChIKey: YXKCWSSSTBYFQS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear receptor coactivator 3 (NCOA3)	TT124R0	NCOA3_HUMAN	Inhibitor	[1]
Sphingosine-1-phosphate receptor 1 (S1PR1)	TT9JZCK	S1PR1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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.