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
Structure
3D MOL 2D MOL
#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 Interaction Atlas (MIA) 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
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) DTT MCL1 1.06E-04 1.29 2.97
Molecular Expression Atlas (MEA) 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.