Details of the Drug

General Information of Drug (ID: DMHCGBZ)

• Drug Name: GNF-PF-1591
• Synonyms: GNF-Pf-1591; MLS000554446; SMR000171400; AC1LKBEY; ChemDiv2_001930; CBMicro_025972; MAIM-1; CHEMBL588954; HDOKKAMQZREOLG-XQNSMLJCSA-N; 4-methyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide; HMS2542H12; ZINC18213201; ZINC100480724; MCULE-5187110916; J3.505.787K; SR-01000708580; SR-01000708580-2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 410.5
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C19H14N4O3S2
  IUPAC Name: 4-methyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
  Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N=C2C=C(C(=O)C3=CC=CC=C32)SC4=NC=NN4
  InChI: InChI=1S/C19H14N4O3S2/c1-12-6-8-13(9-7-12)28(25,26)23-16-10-17(27-19-20-11-21-22-19)18(24)15-5-3-2-4-14(15)16/h2-11H,1H3,(H,20,21,22)
  InChIKey: HDOKKAMQZREOLG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1015540
  CAS Number: 315698-91-0
  TTD ID: D0G5LZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1)	TTL53M6	MCL1_HUMAN	Inhibitor	[1]

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
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1)	DTT	MCL1	1.06E-04	1.29	2.97

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.