Details of the Drug

General Information of Drug (ID: DM7850H)

Drug Name
GNF-PF-5134
Synonyms
GNF-Pf-5134; SMR000176391; MLS000567447; 1-ethyl-2,3-dimethyl-2-phenylbenzimidazole; 1-Ethyl-2,3-dimethyl-2-phenyl-2,3-dihydro-1H-benzoimidazole; AC1MK4BC; Oprea1_386360; Oprea1_275132; CHEMBL602969; cid_3124417; BDBM34775; MolPort-001-953-343; HMS2514O12; 1-ethyl-2,3-dimethyl-2-phenyl-2,3-dihydro-1H-benzimidazole; AKOS030484368; AKOS000562909; MCULE-9973053606; BAS 01044600; 1-ethyl-2,3-dimethyl-2-phenyl-benzimidazole
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) 252.35
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H20N2
IUPAC Name
1-ethyl-2,3-dimethyl-2-phenylbenzimidazole
Canonical SMILES
CCN1C2=CC=CC=C2N(C1(C)C3=CC=CC=C3)C
InChI
InChI=1S/C17H20N2/c1-4-19-16-13-9-8-12-15(16)18(3)17(19,2)14-10-6-5-7-11-14/h5-13H,4H2,1-3H3
InChIKey
QWPMTQMHWWDYRA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3124417
TTD ID
D0IK4V

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Candida Mannose-6-phosphate isomerase (Candi PMI1) TT915ZD MPI_CANAL Inhibitor [1]
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.