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
ChEBI ID
CHEMBL602969
TTD ID
D0IK4V
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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]
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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.