Details of the Drug

General Information of Drug (ID: DM4RZSB)

Drug Name
GNF-PF-3037
Synonyms
GNF-Pf-3037; SMR000116549; MLS000526075; Oprea1_099756; Oprea1_432483; Oprea1_261700; CHEMBL600336; cid_1160447; BDBM40315; MolPort-001-513-008; MolPort-001-991-899; C23H16N4O2S2; HMS2507A20; ZINC8671257; STK223484; AKOS003264843; AKOS000636670; MCULE-7239362503; BAS 03422558; MLS-0072644.0001; N-[4-[6-(2-thenoylamino)-1H-benzimidazol-2-yl]phenyl]thiophene-2-carboxamide; N-(4-{5-[(thiophen-2-ylcarbonyl)amino]-1H-benzimidazol-2-yl}phenyl)thiophene-2-carboxamide
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) 444.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H16N4O2S2
IUPAC Name
N-[4-[6-(thiophene-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]thiophene-2-carboxamide
Canonical SMILES
C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=CC=CS5
InChI
InChI=1S/C23H16N4O2S2/c28-22(19-3-1-11-30-19)24-15-7-5-14(6-8-15)21-26-17-10-9-16(13-18(17)27-21)25-23(29)20-4-2-12-31-20/h1-13H,(H,24,28)(H,25,29)(H,26,27)
InChIKey
ALZVAGBHXQHAIA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1160447
TTD ID
D0P8XE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]
PPAR-gamma messenger RNA (PPARG mRNA) TTT2SVW PPARG_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
Estrogen receptor beta (ESR2) DTT ESR2 2.09E-01 -0.06 -0.17
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.