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]
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
PubChem CID
2391700
TTD ID
D0R2ZN
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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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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.